[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(4-methylphenyl)-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(4-methylphenyl)-1-phenyl-pyrazole-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-phenyl-3-(p-tolyl)pyrazole-4-carboxylate CAS Name: 3-(4-methylphenyl)-1-phenyl-4-pyrazolecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate Traditional Name: 1-phenyl-3-(p-tolyl)pyrazole-4-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C25H27N3O3 MolecularWeight: 417.50018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)N3CCCCCC3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)N3CCCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C25H27N3O3/c1-19-11-13-20(14-12-19)24-22(17-28(26-24)21-9-5-4-6-10-21)25(30)31-18-23(29)27-15-7-2-3-8-16-27/h4-6,9-14,17H,2-3,7-8,15-16,18H2,1H3