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

Systemtic Name: [(2S)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 4-pyrazol-1-ylbenzoate Openeye Name: [(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C21H24N4O3 MolecularWeight: 380.44026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

C[C@@H](C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C21H24N4O3/c1-16(19(26)24(2)21(15-22)11-4-3-5-12-21)28-20(27)17-7-9-18(10-8-17)25-14-6-13-23-25/h6-10,13-14,16H,3-5,11-12H2,1-2H3/t16-/m0/s1