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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate Traditional Name: 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C20H24ClN3O3 MolecularWeight: 389.87586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)OCC(=O)N2CCCCCC2)Cl)CC3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1C(=O)OCC(=O)N2CCCCCC2)Cl)CC3=CC=CC=C3

InChI

InChI=1S/C20H24ClN3O3/c1-15-18(19(21)24(22-15)13-16-9-5-4-6-10-16)20(26)27-14-17(25)23-11-7-2-3-8-12-23/h4-6,9-10H,2-3,7-8,11-14H2,1H3