[(2S)-1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [(2S)-1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate Openeye Name: [(1S)-2-(2,6-dimethylanilino)-1-methyl-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [(1S)-2-(2,6-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H21N3O3 MolecularWeight: 363.40974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C(C)OC(=O)C2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)[C@H](C)OC(=O)C2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C21H21N3O3/c1-14-6-4-7-15(2)19(14)23-20(25)16(3)27-21(26)17-8-10-18(11-9-17)24-13-5-12-22-24/h4-13,16H,1-3H3,(H,23,25)/t16-/m0/s1