4-(3-methyl-1H-pyrazol-5-yl)piperidine dihydrochloride

• ChemBase ID: 246461
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: [nH]1c(cc(n1)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cc([nH]n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-7-6-9(12-11-7)8-2-4-10-5-3-8;;/h6,8,10H,2-5H2,1H3,(H,11,12);2*1H
• InChIKey: YMTHZHNLCVXUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302371
• PubChem CID: 71757999

CALCULATED PROPERTIES

• Acid pKa: 15.157493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8699067
• LogD (pH = 7.4): -2.229956
• Log P: 0.3559123
• Molar Refractivity: 49.7124 cm^3
• Polarizability: 18.821379 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%