[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-pyrazole-4-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-pyrazole-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-4-pyrazolecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-(2-chlorobenzyl)-3,5-dimethyl-pyrazole-4-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H26ClN3O3 MolecularWeight: 403.90244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2Cl)C)C(=O)OCC(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2Cl)C)C(=O)OCC(=O)N3CCCCCC3

InChI

InChI=1S/C21H26ClN3O3/c1-15-20(16(2)25(23-15)13-17-9-5-6-10-18(17)22)21(27)28-14-19(26)24-11-7-3-4-8-12-24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3