(phenylmethyl) 1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazole-4-carboxylate

Systemtic Name: (phenylmethyl) 1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazole-4-carboxylate Openeye Name: benzyl 1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazole-4-carboxylate CAS Name: 1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)-4-pyrazolecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxylate Traditional Name: 1-(2-cyanoethyl)-3-(4-methoxy-3-nitro-phenyl)pyrazole-4-carboxylic acid benzyl ester Formula: C21H18N4O5 MolecularWeight: 406.39142

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C=C2C(=O)OCC3=CC=CC=C3)CCC#N)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2C(=O)OCC3=CC=CC=C3)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C21H18N4O5/c1-29-19-9-8-16(12-18(19)25(27)28)20-17(13-24(23-20)11-5-10-22)21(26)30-14-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11,14H2,1H3