4-[[1-(2,4-dinitrophenyl)-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]benzoic acid

Systemtic Name: 4-[[1-(2,4-dinitrophenyl)-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]benzoic acid Openeye Name: 4-[1-(2,4-dinitrophenyl)-3-isobutyl-pyrazol-4-yl]azobenzoic acid CAS Name: 4-[[1-(2,4-dinitrophenyl)-3-(2-methylpropyl)-4-pyrazolyl]azo]benzoic acid IUPAC Name: 4-[[1-(2,4-dinitrophenyl)-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]benzoic acid Traditional Name: 4-[1-(2,4-dinitrophenyl)-3-isobutyl-pyrazol-4-yl]azobenzoic acid Formula: C20H18N6O6 MolecularWeight: 438.39352

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=NN(C=C1N=NC2=CC=C(C=C2)C(=O)O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)CC1=NN(C=C1N=NC2=CC=C(C=C2)C(=O)O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H18N6O6/c1-12(2)9-16-17(22-21-14-5-3-13(4-6-14)20(27)28)11-24(23-16)18-8-7-15(25(29)30)10-19(18)26(31)32/h3-8,10-12H,9H2,1-2H3,(H,27,28)