3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazol-4-yl]carbonylamino]benzoate

Systemtic Name: 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazol-4-yl]carbonylamino]benzoate Openeye Name: 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazole-4-carbonyl]amino]benzoate CAS Name: 3-[[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)-4-pyrazolyl]-oxomethyl]amino]benzoate IUPAC Name: 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate Traditional Name: 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazole-4-carbonyl]amino]benzoate Formula: C21H16N5O6- MolecularWeight: 434.38164

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C=C2C(=O)NC3=CC=CC(=C3)C(=O)[O-])CCC#N)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2C(=O)NC3=CC=CC(=C3)C(=O)[O-])CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O6/c1-32-18-7-6-13(11-17(18)26(30)31)19-16(12-25(24-19)9-3-8-22)20(27)23-15-5-2-4-14(10-15)21(28)29/h2,4-7,10-12H,3,9H2,1H3,(H,23,27)(H,28,29)/p-1