4-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate

Systemtic Name: 4-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-butanoate CAS Name: 4-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate IUPAC Name: 4-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate Traditional Name: 4-[(5S)-3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-2-pyrazolin-1-yl]-4-keto-butyrate Formula: C21H20BrN2O5- MolecularWeight: 460.2979

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C2CC(=NN2C(=O)CCC(=O)[O-])C3=CC=C(C=C3)Br

Isomeric SMILES

COC1=CC=CC(=C1OC)[C@@H]2CC(=NN2C(=O)CCC(=O)[O-])C3=CC=C(C=C3)Br

InChI

InChI=1S/C21H21BrN2O5/c1-28-18-5-3-4-15(21(18)29-2)17-12-16(13-6-8-14(22)9-7-13)23-24(17)19(25)10-11-20(26)27/h3-9,17H,10-12H2,1-2H3,(H,26,27)/p-1/t17-/m0/s1