4-[(3R)-5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[(3R)-5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoic acid Openeye Name: 4-[(3R)-5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-butanoic acid CAS Name: 4-[(3R)-5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid IUPAC Name: 4-[(3R)-5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid Traditional Name: 4-[(5R)-3-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-2-pyrazolin-1-yl]-4-keto-butyric acid Formula: C21H21BrN2O5 MolecularWeight: 461.30584

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2CC(=NN2C(=O)CCC(=O)O)C3=CC=C(C=C3)Br)OC

Isomeric SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=NN2C(=O)CCC(=O)O)C3=CC=C(C=C3)Br)OC

InChI

InChI=1S/C21H21BrN2O5/c1-28-18-8-5-14(11-19(18)29-2)17-12-16(13-3-6-15(22)7-4-13)23-24(17)20(25)9-10-21(26)27/h3-8,11,17H,9-10,12H2,1-2H3,(H,26,27)/t17-/m1/s1