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

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate CAS Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate Traditional Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C19H23N3O3 MolecularWeight: 341.40422

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC(=NN2)C3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)OC(=O)C2=CC(=NN2)C3=CC=CC=C3

InChI

InChI=1S/C19H23N3O3/c1-14(18(23)22-11-7-2-3-8-12-22)25-19(24)17-13-16(20-21-17)15-9-5-4-6-10-15/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3,(H,20,21)/t14-/m0/s1