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

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylate CAS Name: 3-(4-fluorophenyl)-1-phenyl-4-pyrazolecarboxylic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate Traditional Name: 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C21H17FN4O3 MolecularWeight: 392.383083

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C21H17FN4O3/c22-16-9-7-15(8-10-16)20-18(13-26(25-20)17-5-2-1-3-6-17)21(28)29-14-19(27)24-12-4-11-23/h1-3,5-10,13H,4,12,14H2,(H,24,27)