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

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 3-(p-tolyl)-1H-pyrazole-5-carboxylate CAS Name: 3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate Traditional Name: 3-(p-tolyl)-1H-pyrazole-5-carboxylic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C20H25N3O3 MolecularWeight: 355.4308

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NNC(=C2)C(=O)OC(C)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)C2=NNC(=C2)C(=O)OC(C)C(=O)N3CCCCCC3

InChI

InChI=1S/C20H25N3O3/c1-14-7-9-16(10-8-14)17-13-18(22-21-17)20(25)26-15(2)19(24)23-11-5-3-4-6-12-23/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,21,22)