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

Systemtic Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 3-methylbutane-1-sulfonate; methanesulfonic acid Openeye Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(1-piperidylcarbamoyl)pyrazol-3-yl]phenyl] 3-methylbutane-1-sulfonate; methanesulfonic acid CAS Name: methanesulfonic acid; 3-methyl-1-butanesulfonic acid IUPAC Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 3-methylbutane-1-sulfonate; methanesulfonic acid Traditional Name: mesylic acid; 3-methylbutane-1-sulfonic acid [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidinocarbamoyl)pyrazol-3-yl]phenyl] ester Formula: C28H36Cl2N4O7S2 MolecularWeight: 675.64404

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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)CCC(C)C.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)CCC(C)C.CS(=O)(=O)O

InChI

InChI=1S/C27H32Cl2N4O4S.CH4O3S/c1-18(2)13-16-38(35,36)37-22-10-7-20(8-11-22)26-19(3)25(27(34)31-32-14-5-4-6-15-32)30-33(26)24-12-9-21(28)17-23(24)29;1-5(2,3)4/h7-12,17-18H,4-6,13-16H2,1-3H3,(H,31,34);1H3,(H,2,3,4)