methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

Systemtic Name: methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate Openeye Name: methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate CAS Name: 5-(1-azepanyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4-pyrazolecarboxylic acid methyl ester IUPAC Name: methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate Traditional Name: 5-(azepan-1-yl)-1-(4-mesylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid methyl ester Formula: C19H22F3N3O4S MolecularWeight: 445.45589

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(N(N=C1C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)C)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(N(N=C1C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)C)N3CCCCCC3

InChI

InChI=1S/C19H22F3N3O4S/c1-29-18(26)15-16(19(20,21)22)23-25(17(15)24-11-5-3-4-6-12-24)13-7-9-14(10-8-13)30(2,27)28/h7-10H,3-6,11-12H2,1-2H3