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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 3,5-dimethyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H27N3O3 MolecularWeight: 369.45738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)N3CCCCCC3

InChI

InChI=1S/C21H27N3O3/c1-16-20(17(2)24(22-16)14-18-10-6-5-7-11-18)21(26)27-15-19(25)23-12-8-3-4-9-13-23/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3