4-[(3S)-2-ethanoyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid

Systemtic Name: 4-[(3S)-2-ethanoyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid Openeye Name: 4-[(3S)-2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid CAS Name: 4-[(3S)-2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid IUPAC Name: 4-[(3S)-2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid Traditional Name: 4-[(3S)-2-acetyl-5-(3,4,5-trimethoxyphenyl)-2-pyrazolin-3-yl]benzoic acid Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1C(CC(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)N1[C@@H](CC(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H22N2O6/c1-12(24)23-17(13-5-7-14(8-6-13)21(25)26)11-16(22-23)15-9-18(27-2)20(29-4)19(10-15)28-3/h5-10,17H,11H2,1-4H3,(H,25,26)/t17-/m0/s1