2-(4-methyl-1H-pyrazol-3-yl)piperidine dihydrochloride

• ChemBase ID: 38264
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: c1(n[nH]cc1C)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cc1c[nH]nc1C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-7-6-11-12-9(7)8-4-2-3-5-10-8;;/h6,8,10H,2-5H2,1H3,(H,11,12);2*1H
• InChIKey: LOSIYZFQRNMXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-3-yl)piperidine dihydrochloride
• IUPAC Traditional name: 2-(4-methyl-1H-pyrazol-3-yl)piperidine dihydrochloride
• Synonyms: 2-(4-Methyl-1H-pyrazol-3-yl)-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD12028532
• PubChem SID: 161001571
• PubChem CID: 46737143

CALCULATED PROPERTIES

• Acid pKa: 15.637469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2676533
• LogD (pH = 7.4): 0.42338228
• Log P: 1.4929943
• Molar Refractivity: 49.3997 cm^3
• Polarizability: 18.901552 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false