[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 5-chloranyl-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 5-chloranyl-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 5-chloro-3-methyl-1-(p-tolylmethyl)pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-4-pyrazolecarboxylic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate Traditional Name: 5-chloro-3-methyl-1-(4-methylbenzyl)pyrazole-4-carboxylic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H28ClN3O3 MolecularWeight: 417.92902

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)OC(C)C(=O)N3CCCCCC3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)OC(C)C(=O)N3CCCCCC3)Cl

InChI

InChI=1S/C22H28ClN3O3/c1-15-8-10-18(11-9-15)14-26-20(23)19(16(2)24-26)22(28)29-17(3)21(27)25-12-6-4-5-7-13-25/h8-11,17H,4-7,12-14H2,1-3H3