2-(cyanomethyl)-4-(3-fluoranyl-4-methoxy-phenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid

Systemtic Name: 2-(cyanomethyl)-4-(3-fluoranyl-4-methoxy-phenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid Openeye Name: 2-(cyanomethyl)-4-(3-fluoro-4-methoxy-phenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid CAS Name: 2-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-pyrazolecarboxylic acid IUPAC Name: 2-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylic acid Traditional Name: 2-(cyanomethyl)-4-(3-fluoro-4-methoxy-phenyl)-5-(4-mesylphenyl)pyrazole-3-carboxylic acid Formula: C20H16FN3O5S MolecularWeight: 429.421543

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=C(N(N=C2C3=CC=C(C=C3)S(=O)(=O)C)CC#N)C(=O)O)F

Isomeric SMILES

COC1=C(C=C(C=C1)C2=C(N(N=C2C3=CC=C(C=C3)S(=O)(=O)C)CC#N)C(=O)O)F

InChI

InChI=1S/C20H16FN3O5S/c1-29-16-8-5-13(11-15(16)21)17-18(23-24(10-9-22)19(17)20(25)26)12-3-6-14(7-4-12)30(2,27)28/h3-8,11H,10H2,1-2H3,(H,25,26)