4-(4-methanesulfonyl-1H-pyrazol-5-yl)piperidine dihydrochloride

• ChemBase ID: 62482
• Molecular Formular: C9H17Cl2N3O2S
• Molecular Mass: 302.22118
• Monoisotopic Mass: 301.04185316
• SMILES: c1(S(=O)(=O)C)c([nH]nc1)C1CCNCC1.Cl.Cl
• Canonical SMILES: CS(=O)(=O)c1cn[nH]c1C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3O2S.2ClH/c1-15(13,14)8-6-11-12-9(8)7-2-4-10-5-3-7;;/h6-7,10H,2-5H2,1H3,(H,11,12);2*1H
• InChIKey: ZIZJUNYCCNCJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonyl-1H-pyrazol-5-yl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(4-methanesulfonyl-2H-pyrazol-3-yl)piperidine dihydrochloride
• Synonyms: 4-(4-Methanesulfonyl-2H-pyrazol-3-yl)-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD21605989
• PubChem SID: 162028221
• PubChem CID: 71298735

CALCULATED PROPERTIES

• Acid pKa: 7.456619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0252767
• LogD (pH = 7.4): -2.8998497
• Log P: -2.590063
• Molar Refractivity: 59.1245 cm^3
• Polarizability: 23.096357 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false