5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Systemtic Name: 5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid Openeye Name: 5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid CAS Name: 5-(4-azepanyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4-pyrazolecarboxylic acid IUPAC Name: 5-(azepan-4-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid Traditional Name: 5-(azepan-4-yl)-1-(4-mesylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid Formula: C18H20F3N3O4S MolecularWeight: 431.42931

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C(=O)O)C3CCCNCC3

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C(=O)O)C3CCCNCC3

InChI

InChI=1S/C18H20F3N3O4S/c1-29(27,28)13-6-4-12(5-7-13)24-15(11-3-2-9-22-10-8-11)14(17(25)26)16(23-24)18(19,20)21/h4-7,11,22H,2-3,8-10H2,1H3,(H,25,26)