2-[3-(piperidin-3-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 62826
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: n1c(cc([nH]1)CCO)C1CNCCC1.Cl.Cl
• Canonical SMILES: OCCc1[nH]nc(c1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c14-5-3-9-6-10(13-12-9)8-2-1-4-11-7-8;;/h6,8,11,14H,1-5,7H2,(H,12,13);2*1H
• InChIKey: IDGZFSUUCBRBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-3-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[5-(piperidin-3-yl)-2H-pyrazol-3-yl]ethanol dihydrochloride
• Synonyms: 2-(5-Piperidin-3-yl-2H-pyrazol-3-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21606096
• PubChem SID: 162028565
• PubChem CID: 71298830

CALCULATED PROPERTIES

• Acid pKa: 14.859908
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.312965
• LogD (pH = 7.4): -2.346681
• Log P: -0.11910358
• Molar Refractivity: 56.1733 cm^3
• Polarizability: 21.28544 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false