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

Systemtic Name: 4-[5-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoic acid Openeye Name: 4-[5-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-butanoic acid CAS Name: 4-[5-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid IUPAC Name: 4-[5-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid Traditional Name: 4-[3-(3,4-dimethoxyphenyl)-5-(3-nitrophenyl)-2-pyrazolin-1-yl]-4-keto-butyric acid Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)CCC(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)CCC(=O)O)OC

InChI

InChI=1S/C21H21N3O7/c1-30-18-7-6-13(11-19(18)31-2)16-12-17(14-4-3-5-15(10-14)24(28)29)23(22-16)20(25)8-9-21(26)27/h3-7,10-11,17H,8-9,12H2,1-2H3,(H,26,27)