2-[3-(piperidin-4-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 62961
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: n1c(cc([nH]1)CCO)C1CCNCC1.Cl.Cl
• Canonical SMILES: OCCc1[nH]nc(c1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c14-6-3-9-7-10(13-12-9)8-1-4-11-5-2-8;;/h7-8,11,14H,1-6H2,(H,12,13);2*1H
• InChIKey: ZTVDXCZLULLEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-4-yl)-1H-pyrazol-5-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[5-(piperidin-4-yl)-2H-pyrazol-3-yl]ethanol dihydrochloride
• Synonyms: 2-(5-Piperidin-4-yl-2H-pyrazol-3-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD21606207
• PubChem SID: 162028700
• PubChem CID: 71298929

CALCULATED PROPERTIES

• Acid pKa: 14.916187
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.491896
• LogD (pH = 7.4): -2.7472577
• Log P: -0.27501103
• Molar Refractivity: 56.3273 cm^3
• Polarizability: 21.28562 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