[(2S)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

Systemtic Name: [(2S)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate Openeye Name: [(1S)-2-(3-chloro-4-cyano-anilino)-1-methyl-2-oxo-ethyl] 4-(pyrazol-1-ylmethyl)benzoate CAS Name: 4-(1-pyrazolylmethyl)benzoic acid [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate Traditional Name: 4-(pyrazol-1-ylmethyl)benzoic acid [(1S)-2-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl] ester Formula: C21H17ClN4O3 MolecularWeight: 408.83768

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2=CC=C(C=C2)CN3C=CC=N3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2=CC=C(C=C2)CN3C=CC=N3

InChI

InChI=1S/C21H17ClN4O3/c1-14(20(27)25-18-8-7-17(12-23)19(22)11-18)29-21(28)16-5-3-15(4-6-16)13-26-10-2-9-24-26/h2-11,14H,13H2,1H3,(H,25,27)/t14-/m0/s1