[1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl] 1-phenylpyrazole-4-carboxylate

Systemtic Name: [1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl] 1-phenylpyrazole-4-carboxylate Openeye Name: [1-(4-chlorobenzoyl)-2-oxo-azepan-3-yl] 1-phenylpyrazole-4-carboxylate CAS Name: 1-phenyl-4-pyrazolecarboxylic acid [1-[(4-chlorophenyl)-oxomethyl]-2-oxo-3-azepanyl] ester IUPAC Name: [1-(4-chlorobenzoyl)-2-oxoazepan-3-yl] 1-phenylpyrazole-4-carboxylate Traditional Name: 1-phenylpyrazole-4-carboxylic acid [1-(4-chlorobenzoyl)-2-keto-azepan-3-yl] ester Formula: C23H20ClN3O4 MolecularWeight: 437.8756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)C(C1)OC(=O)C2=CN(N=C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl

Isomeric SMILES

C1CCN(C(=O)C(C1)OC(=O)C2=CN(N=C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H20ClN3O4/c24-18-11-9-16(10-12-18)21(28)26-13-5-4-8-20(22(26)29)31-23(30)17-14-25-27(15-17)19-6-2-1-3-7-19/h1-3,6-7,9-12,14-15,20H,4-5,8,13H2