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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OC(C)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OC(C)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H27N3O3/c1-15-19(16(2)24(22-15)18-11-7-6-8-12-18)21(26)27-17(3)20(25)23-13-9-4-5-10-14-23/h6-8,11-12,17H,4-5,9-10,13-14H2,1-3H3