1-(6-methylsulfonylpyridin-3-yl)-5-[(phenylmethyl)amino]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Systemtic Name: 1-(6-methylsulfonylpyridin-3-yl)-5-[(phenylmethyl)amino]-3-(trifluoromethyl)pyrazole-4-carboxylic acid Openeye Name: 5-(benzylamino)-1-(6-methylsulfonyl-3-pyridyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid CAS Name: 1-(6-methylsulfonyl-3-pyridinyl)-5-[(phenylmethyl)amino]-3-(trifluoromethyl)-4-pyrazolecarboxylic acid IUPAC Name: 5-(benzylamino)-1-(6-methylsulfonylpyridin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid Traditional Name: 5-(benzylamino)-1-(6-mesyl-3-pyridyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid Formula: C18H15F3N4O4S MolecularWeight: 440.39631

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C(=O)O)NCC3=CC=CC=C3

Isomeric SMILES

CS(=O)(=O)C1=NC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C(=O)O)NCC3=CC=CC=C3

InChI

InChI=1S/C18H15F3N4O4S/c1-30(28,29)13-8-7-12(10-22-13)25-16(23-9-11-5-3-2-4-6-11)14(17(26)27)15(24-25)18(19,20)21/h2-8,10,23H,9H2,1H3,(H,26,27)