[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-phenyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-phenyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 1-benzyl-3-phenyl-pyrazole-4-carboxylate CAS Name: 3-phenyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3-phenyl-pyrazole-4-carboxylic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C22H20N4O3 MolecularWeight: 388.4192

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CC=C3)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CC=C3)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C22H20N4O3/c23-12-7-13-24-20(27)16-29-22(28)19-15-26(14-17-8-3-1-4-9-17)25-21(19)18-10-5-2-6-11-18/h1-6,8-11,15H,7,13-14,16H2,(H,24,27)