CAS RN: 89418-10-0
CAS Name: 7-amino-1H-pyrazolo[1,5-a]pyrimidin-5-one
OPENEYE Name: 7-amino-1H-pyrazolo[1,5-a]pyrimidin-5-one
IUPAC Name: 7-amino-1H-pyrazolo[1,5-a]pyrimidin-5-one
SYSTEMATIC NAME: 7-azanyl-1H-pyrazolo[1,5-a]pyrimidin-5-one
MOLECULAR FORMULA: C6H6N4O
MOLECULAR WEIGHT: 150.13804
SMILES: C1=CNN2C1=NC(=O)C=C2N
Structure:
CAS RN: 140202-28-4
CAS Name: 2-acetamido-3-(4-bromophenyl)propanoic acid ethyl ester
OPENEYE Name: ethyl 2-acetamido-3-(4-bromophenyl)propanoate
IUPAC Name: ethyl 2-acetamido-3-(4-bromophenyl)propanoate
SYSTEMATIC NAME: ethyl 2-acetamido-3-(4-bromophenyl)propanoate
MOLECULAR FORMULA: C13H16BrNO3
MOLECULAR WEIGHT: 314.17504
SMILES: CCOC(=O)C(CC1=CC=C(C=C1)Br)NC(=O)C
Structure:
CAS RN: 56022-07-2
CAS Name: 2,4-dichloro-6-methyl-3-pyridinecarboxylic acid methyl ester
OPENEYE Name: methyl 2,4-dichloro-6-methyl-pyridine-3-carboxylate
IUPAC Name: methyl 2,4-dichloro-6-methylpyridine-3-carboxylate
SYSTEMATIC NAME: methyl 2,4-bis(chloranyl)-6-methyl-pyridine-3-carboxylate
MOLECULAR FORMULA: C8H7Cl2NO2
MOLECULAR WEIGHT: 220.05268
SMILES: CC1=NC(=C(C(=C1)Cl)C(=O)OC)Cl
Structure:
CAS RN: 131748-96-4
CAS Name: 2-(trifluoromethyl)-5-thiazolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 2-(trifluoromethyl)thiazole-5-carboxylate
IUPAC Name: ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SYSTEMATIC NAME: ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
MOLECULAR FORMULA: C7H6F3NO2S
MOLECULAR WEIGHT: 225.18825
SMILES: CCOC(=O)C1=CN=C(S1)C(F)(F)F
Structure:
CAS RN: 139585-48-1
CAS Name: 2-chloro-5-methoxypyridine
OPENEYE Name: 2-chloro-5-methoxy-pyridine
IUPAC Name: 2-chloro-5-methoxypyridine
SYSTEMATIC NAME: 2-chloranyl-5-methoxy-pyridine
MOLECULAR FORMULA: C6H6ClNO
MOLECULAR WEIGHT: 143.57094
SMILES: COC1=CN=C(C=C1)Cl
Structure:
CAS RN: 93262-15-8
CAS Name: 2-[[7-(carboxymethylamino)-1,7-dioxoheptyl]amino]acetic acid
OPENEYE Name: 2-[[7-(carboxymethylamino)-7-oxo-heptanoyl]amino]acetic acid
IUPAC Name: 2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[7-(2-hydroxy-2-oxoethylamino)-7-oxidanylidene-heptanoyl]amino]ethanoic acid
MOLECULAR FORMULA: C11H18N2O6
MOLECULAR WEIGHT: 274.27042
SMILES: C(CCC(=O)NCC(=O)O)CCC(=O)NCC(=O)O
Structure:
CAS RN: 102817-61-8
CAS Name: 2-[[4-(carboxymethylamino)-1,4-dioxobutyl]amino]acetic acid
OPENEYE Name: 2-[[4-(carboxymethylamino)-4-oxo-butanoyl]amino]acetic acid
IUPAC Name: 2-[[4-(carboxymethylamino)-4-oxobutanoyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[4-(2-hydroxy-2-oxoethylamino)-4-oxidanylidene-butanoyl]amino]ethanoic acid
MOLECULAR FORMULA: C8H12N2O6
MOLECULAR WEIGHT: 232.19068
SMILES: C(CC(=O)NCC(=O)O)C(=O)NCC(=O)O
Structure:
CAS RN: 131305-19-6
CAS Name: (Z)-2-acetamido-3-(2-naphthalenyl)-2-propenoic acid methyl ester
OPENEYE Name: methyl (Z)-2-acetamido-3-(2-naphthyl)prop-2-enoate
IUPAC Name: methyl (Z)-2-acetamido-3-naphthalen-2-ylprop-2-enoate
SYSTEMATIC NAME: methyl (Z)-2-acetamido-3-naphthalen-2-yl-prop-2-enoate
MOLECULAR FORMULA: C16H15NO3
MOLECULAR WEIGHT: 269.2952
SMILES: CC(=O)N/C(=C\C1=CC2=CC=CC=C2C=C1)/C(=O)OC
Structure:
CAS RN: 127168-89-2
CAS Name: 5-methoxy-2-(phenylmethyl)-1,3-dihydroisoindole
OPENEYE Name: 2-benzyl-5-methoxy-isoindoline
IUPAC Name: 2-benzyl-5-methoxy-1,3-dihydroisoindole
SYSTEMATIC NAME: 5-methoxy-2-(phenylmethyl)-1,3-dihydroisoindole
MOLECULAR FORMULA: C16H17NO
MOLECULAR WEIGHT: 239.31228
SMILES: COC1=CC2=C(CN(C2)CC3=CC=CC=C3)C=C1
Structure:
CAS RN: 117976-91-7
CAS Name: 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinyl]oxy]-1-propanol
OPENEYE Name: 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridyl]oxy]propan-1-ol
IUPAC Name: 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methylpyridin-4-yl]oxypropan-1-ol
SYSTEMATIC NAME: 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-pyridin-4-yl]oxypropan-1-ol
MOLECULAR FORMULA: C17H19N3O2S
MOLECULAR WEIGHT: 329.41666
SMILES: CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCO
Structure:
CAS RN: 60758-41-0
CAS Name: 2-thiazolecarbothioamide
OPENEYE Name: thiazole-2-carbothioamide
IUPAC Name: 1,3-thiazole-2-carbothioamide
SYSTEMATIC NAME: 1,3-thiazole-2-carbothioamide
MOLECULAR FORMULA: C4H4N2S2
MOLECULAR WEIGHT: 144.21796
SMILES: C1=CSC(=N1)C(=S)N
Structure:
CAS RN: 133059-44-6
CAS Name: 4-bromo-3-fluorobenzonitrile
OPENEYE Name: 4-bromo-3-fluoro-benzonitrile
IUPAC Name: 4-bromo-3-fluorobenzonitrile
SYSTEMATIC NAME: 4-bromanyl-3-fluoranyl-benzenecarbonitrile
MOLECULAR FORMULA: C7H3BrFN
MOLECULAR WEIGHT: 200.007823
SMILES: C1=CC(=C(C=C1C#N)F)Br
Structure:
CAS RN: 76213-94-0
CAS Name: N-[2-[(6-chloro-1,3-benzothiazol-2-yl)azo]-5-[2-cyanoethyl(pentyl)amino]phenyl]acetamide
OPENEYE Name: N-[2-[(6-chloro-1,3-benzothiazol-2-yl)azo]-5-[2-cyanoethyl(pentyl)amino]phenyl]acetamide
IUPAC Name: N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[2-cyanoethyl(pentyl)amino]phenyl]acetamide
SYSTEMATIC NAME: N-[2-[(6-chloranyl-1,3-benzothiazol-2-yl)diazenyl]-5-[2-cyanoethyl(pentyl)amino]phenyl]ethanamide
MOLECULAR FORMULA: C23H25ClN6OS
MOLECULAR WEIGHT: 469.0022
SMILES: CCCCCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)Cl)NC(=O)C
Structure:
CAS RN: 96218-78-9
CAS Name: 1-[2-(cyclohexylamino)ethyl]-3,3,5,5-tetramethyl-2-piperazinone
OPENEYE Name: 1-[2-(cyclohexylamino)ethyl]-3,3,5,5-tetramethyl-piperazin-2-one
IUPAC Name: 1-[2-(cyclohexylamino)ethyl]-3,3,5,5-tetramethylpiperazin-2-one
SYSTEMATIC NAME: 1-[2-(cyclohexylamino)ethyl]-3,3,5,5-tetramethyl-piperazin-2-one
MOLECULAR FORMULA: C16H31N3O
MOLECULAR WEIGHT: 281.43684
SMILES: CC1(CN(C(=O)C(N1)(C)C)CCNC2CCCCC2)C
Structure:
CAS RN: 71307-19-2
CAS Name: sulfuric acid [4-(dimethylamino)phenyl] ester
OPENEYE Name: [4-(dimethylamino)phenyl] hydrogen sulfate
IUPAC Name: [4-(dimethylamino)phenyl] hydrogen sulfate
SYSTEMATIC NAME: [4-(dimethylamino)phenyl] hydrogen sulfate
MOLECULAR FORMULA: C8H11NO4S
MOLECULAR WEIGHT: 217.24224
SMILES: CN(C)C1=CC=C(C=C1)OS(=O)(=O)O
Structure:
CAS RN: 138090-34-3
CAS Name: 1,2-dimethyl-3-nitro-1-nitrosoguanidine
OPENEYE Name: 1,2-dimethyl-3-nitro-1-nitroso-guanidine
IUPAC Name: 1,2-dimethyl-3-nitro-1-nitrosoguanidine
SYSTEMATIC NAME: 1,2-dimethyl-3-nitro-1-nitroso-guanidine
MOLECULAR FORMULA: C3H7N5O3
MOLECULAR WEIGHT: 161.11938
SMILES: CN=C(N[N+](=O)[O-])N(C)N=O
Structure:
CAS RN: 40932-43-2
CAS Name: 2-chloro-N-methyl-3-pyridinamine
OPENEYE Name: 2-chloro-N-methyl-pyridin-3-amine
IUPAC Name: 2-chloro-N-methylpyridin-3-amine
SYSTEMATIC NAME: 2-chloranyl-N-methyl-pyridin-3-amine
MOLECULAR FORMULA: C6H7ClN2
MOLECULAR WEIGHT: 142.58618
SMILES: CNC1=C(N=CC=C1)Cl
Structure:
CAS RN: 34547-25-6
CAS Name: 2-(3,4,5-trimethoxyphenyl)acetohydrazide
OPENEYE Name: 2-(3,4,5-trimethoxyphenyl)acetohydrazide
IUPAC Name: 2-(3,4,5-trimethoxyphenyl)acetohydrazide
SYSTEMATIC NAME: 2-(3,4,5-trimethoxyphenyl)ethanehydrazide
MOLECULAR FORMULA: C11H16N2O4
MOLECULAR WEIGHT: 240.25574
SMILES: COC1=CC(=CC(=C1OC)OC)CC(=O)NN
Structure:
CAS RN: 699-05-8
CAS Name: (4-fluorophenyl)methylhydrazine
OPENEYE Name: (4-fluorophenyl)methylhydrazine
IUPAC Name: (4-fluorophenyl)methylhydrazine
SYSTEMATIC NAME: (4-fluorophenyl)methyldiazane
MOLECULAR FORMULA: C7H9FN2
MOLECULAR WEIGHT: 140.158163
SMILES: C1=CC(=CC=C1CNN)F
Structure:
CAS RN: 36372-77-7
CAS Name: 1,4,5-triphenylpyrazole
OPENEYE Name: 1,4,5-triphenylpyrazole
IUPAC Name: 1,4,5-triphenylpyrazole
SYSTEMATIC NAME: 1,4,5-triphenylpyrazole
MOLECULAR FORMULA: C21H16N2
MOLECULAR WEIGHT: 296.36514
SMILES: C1=CC=C(C=C1)C2=C(N(N=C2)C3=CC=CC=C3)C4=CC=CC=C4
Structure:
CAS RN: 94313-87-8
CAS Name: 3-chloro-N-[2-(3-methoxyphenyl)ethyl]-N-methyl-1-propanamine
OPENEYE Name: 3-chloro-N-[2-(3-methoxyphenyl)ethyl]-N-methyl-propan-1-amine
IUPAC Name: 3-chloro-N-[2-(3-methoxyphenyl)ethyl]-N-methylpropan-1-amine
SYSTEMATIC NAME: 3-chloranyl-N-[2-(3-methoxyphenyl)ethyl]-N-methyl-propan-1-amine
MOLECULAR FORMULA: C13H20ClNO
MOLECULAR WEIGHT: 241.757
SMILES: CN(CCCCl)CCC1=CC(=CC=C1)OC
Structure:
CAS RN: 93981-13-6
CAS Name: 2-(1-cyclopent-2-enyl)-2-prop-2-enylpropanedioic acid diethyl ester
OPENEYE Name: diethyl 2-allyl-2-cyclopent-2-en-1-yl-propanedioate
IUPAC Name: diethyl 2-cyclopent-2-en-1-yl-2-prop-2-enylpropanedioate
SYSTEMATIC NAME: diethyl 2-cyclopent-2-en-1-yl-2-prop-2-enyl-propanedioate
MOLECULAR FORMULA: C15H22O4
MOLECULAR WEIGHT: 266.33278
SMILES: CCOC(=O)C(CC=C)(C1CCC=C1)C(=O)OCC
Structure:
CAS RN: 139101-76-1
CAS Name: 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiin-6-carboxylic acid methyl ester
OPENEYE Name: methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate
IUPAC Name: methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate
SYSTEMATIC NAME: methyl 5-(methylamino)-2,2-diphenyl-4H-1,3-dithiine-6-carboxylate
MOLECULAR FORMULA: C19H19NO2S2
MOLECULAR WEIGHT: 357.48966
SMILES: CNC1=C(SC(SC1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
Structure:
CAS RN: 132281-87-9
CAS Name: 3-(2-formyl-4-methyl-1H-pyrrol-3-yl)propanoic acid
OPENEYE Name: 3-(2-formyl-4-methyl-1H-pyrrol-3-yl)propanoic acid
IUPAC Name: 3-(2-formyl-4-methyl-1H-pyrrol-3-yl)propanoic acid
SYSTEMATIC NAME: 3-(2-methanoyl-4-methyl-1H-pyrrol-3-yl)propanoic acid
MOLECULAR FORMULA: C9H11NO3
MOLECULAR WEIGHT: 181.18854
SMILES: CC1=CNC(=C1CCC(=O)O)C=O
Structure:
CAS RN: 75879-79-7
CAS Name: 2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
OPENEYE Name: 2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
IUPAC Name: 2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SYSTEMATIC NAME: 2-[(8S,9S,10R,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanoic acid
MOLECULAR FORMULA: C21H30O5
MOLECULAR WEIGHT: 362.4599
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(C(=O)O)O)C)O
Structure:
CAS RN: 7126-51-4
CAS Name: 5-formyl-1H-pyrrole-2-carboxylic acid
OPENEYE Name: 5-formyl-1H-pyrrole-2-carboxylic acid
IUPAC Name: 5-formyl-1H-pyrrole-2-carboxylic acid
SYSTEMATIC NAME: 5-methanoyl-1H-pyrrole-2-carboxylic acid
MOLECULAR FORMULA: C6H5NO3
MOLECULAR WEIGHT: 139.1088
SMILES: C1=C(NC(=C1)C(=O)O)C=O
Structure:
CAS RN: 132245-57-9
CAS Name: cyclohexanecarboxylic acid [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[cyclopropyl(oxo)methoxy]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
OPENEYE Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] cyclohexanecarboxylate
IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate
SYSTEMATIC NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclopropylcarbonyloxy-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] cyclohexanecarboxylate
MOLECULAR FORMULA: C33H43FO7
MOLECULAR WEIGHT: 570.688723
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5CCCCC5)OC(=O)C6CC6)C)O)F)C
Structure:
CAS RN: 70938-45-3
CAS Name: 2H-benzotriazole-5-sulfonyl chloride
OPENEYE Name: 2H-benzotriazole-5-sulfonyl chloride
IUPAC Name: 2H-benzotriazole-5-sulfonyl chloride
SYSTEMATIC NAME: 2H-benzotriazole-5-sulfonyl chloride
MOLECULAR FORMULA: C6H4ClN3O2S
MOLECULAR WEIGHT: 217.63286
SMILES: C1=CC2=NNN=C2C=C1S(=O)(=O)Cl
Structure:
CAS RN: 84604-89-7
CAS Name: 2,4-dichloro-1-[(2,4-dichlorophenyl)methyl]benzene
OPENEYE Name: 2,4-dichloro-1-[(2,4-dichlorophenyl)methyl]benzene
IUPAC Name: 2,4-dichloro-1-[(2,4-dichlorophenyl)methyl]benzene
SYSTEMATIC NAME: 2,4-bis(chloranyl)-1-[(2,4-dichlorophenyl)methyl]benzene
MOLECULAR FORMULA: C13H8Cl4
MOLECULAR WEIGHT: 306.01462
SMILES: C1=CC(=C(C=C1Cl)Cl)CC2=C(C=C(C=C2)Cl)Cl
Structure:
CAS RN: 74815-20-6
CAS Name: 5,7-dichloro-3-benzofuranone
OPENEYE Name: 5,7-dichlorobenzofuran-3-one
IUPAC Name: 5,7-dichloro-1-benzofuran-3-one
SYSTEMATIC NAME: 5,7-bis(chloranyl)-1-benzofuran-3-one
MOLECULAR FORMULA: C8H4Cl2O2
MOLECULAR WEIGHT: 203.02216
SMILES: C1C(=O)C2=CC(=CC(=C2O1)Cl)Cl
Structure:
CAS RN: 84696-64-0
CAS Name: 2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
OPENEYE Name: 2-[2-[2-(2-isopropoxyethoxy)ethoxy]ethoxy]propane
IUPAC Name: 2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
SYSTEMATIC NAME: 2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
MOLECULAR FORMULA: C12H26O4
MOLECULAR WEIGHT: 234.33244
SMILES: CC(C)OCCOCCOCCOC(C)C
Structure:
CAS RN: 26693-50-5
CAS Name: 4-methoxy-2-naphthalenol
OPENEYE Name: 4-methoxynaphthalen-2-ol
IUPAC Name: 4-methoxynaphthalen-2-ol
SYSTEMATIC NAME: 4-methoxynaphthalen-2-ol
MOLECULAR FORMULA: C11H10O2
MOLECULAR WEIGHT: 174.1959
SMILES: COC1=CC(=CC2=CC=CC=C21)O
Structure:
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