[2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: [2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(3-nitroanilino)-2-oxo-ethyl] 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 3,5-dimethyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-nitroanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [2-keto-2-(3-nitroanilino)ethyl] ester Formula: C21H20N4O5 MolecularWeight: 408.4073

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5/c1-14-20(15(2)24(23-14)12-16-7-4-3-5-8-16)21(27)30-13-19(26)22-17-9-6-10-18(11-17)25(28)29/h3-11H,12-13H2,1-2H3,(H,22,26)