[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 5-methyl-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 5-methyl-1-phenyl-pyrazole-4-carboxylate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 5-methyl-1-phenyl-pyrazole-4-carboxylate CAS Name: 5-methyl-1-phenyl-4-pyrazolecarboxylic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate Traditional Name: 5-methyl-1-phenyl-pyrazole-4-carboxylic acid [(1S)-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=C(C=NN1C2=CC=CC=C2)C(=O)OC(C)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=NN1C2=CC=CC=C2)C(=O)O[C@@H](C)C(=O)N3CCCCCC3

InChI

InChI=1S/C20H25N3O3/c1-15-18(14-21-23(15)17-10-6-5-7-11-17)20(25)26-16(2)19(24)22-12-8-3-4-9-13-22/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3/t16-/m0/s1