[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 4,4,4-tris(fluoranyl)butane-1-sulfonate; methanesulfonic acid

Systemtic Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 4,4,4-tris(fluoranyl)butane-1-sulfonate; methanesulfonic acid Openeye Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(1-piperidylcarbamoyl)pyrazol-3-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate; methanesulfonic acid CAS Name: methanesulfonic acid; 4,4,4-trifluoro-1-butanesulfonic acid IUPAC Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 4,4,4-trifluorobutane-1-sulfonate; methanesulfonic acid Traditional Name: mesylic acid; 4,4,4-trifluorobutane-1-sulfonic acid [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidinocarbamoyl)pyrazol-3-yl]phenyl] ester Formula: C27H31Cl2F3N4O7S2 MolecularWeight: 715.58885

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCCC(F)(F)F.CS(=O)(=O)O

Isomeric SMILES

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCCC(F)(F)F.CS(=O)(=O)O

InChI

InChI=1S/C26H27Cl2F3N4O4S.CH4O3S/c1-17-23(25(36)33-34-13-3-2-4-14-34)32-35(22-11-8-19(27)16-21(22)28)24(17)18-6-9-20(10-7-18)39-40(37,38)15-5-12-26(29,30)31;1-5(2,3)4/h6-11,16H,2-5,12-15H2,1H3,(H,33,36);1H3,(H,2,3,4)