[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate Openeye Name: [(1S)-2-[2-cyanoethyl(methyl)amino]-1-methyl-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [(1S)-2-[2-cyanoethyl(methyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C17H18N4O3 MolecularWeight: 326.34982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)CCC#N)OC(=O)C1=CC=C(C=C1)N2C=CC=N2

Isomeric SMILES

C[C@@H](C(=O)N(C)CCC#N)OC(=O)C1=CC=C(C=C1)N2C=CC=N2

InChI

InChI=1S/C17H18N4O3/c1-13(16(22)20(2)11-3-9-18)24-17(23)14-5-7-15(8-6-14)21-12-4-10-19-21/h4-8,10,12-13H,3,11H2,1-2H3/t13-/m0/s1