(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: (5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl 4-(2-cyanoethanoylamino)benzoate Openeye Name: (5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid (5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methyl ester IUPAC Name: (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid (5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl ester Formula: C21H17ClN4O3 MolecularWeight: 408.83768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1COC(=O)C2=CC=C(C=C2)NC(=O)CC#N)Cl)C3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1COC(=O)C2=CC=C(C=C2)NC(=O)CC#N)Cl)C3=CC=CC=C3

InChI

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