[3-(piperidin-3-yl)-1H-pyrazol-5-yl]methanol dihydrochloride

• ChemBase ID: 62827
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: n1c(cc([nH]1)CO)C1CNCCC1.Cl.Cl
• Canonical SMILES: OCc1[nH]nc(c1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c13-6-8-4-9(12-11-8)7-2-1-3-10-5-7;;/h4,7,10,13H,1-3,5-6H2,(H,11,12);2*1H
• InChIKey: VGAZREUBMJTDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606097
• PubChem SID: 162028566
• PubChem CID: 71298831

CALCULATED PROPERTIES

• Acid pKa: 13.957575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.369475
• LogD (pH = 7.4): -2.3799646
• Log P: -0.17906332
• Molar Refractivity: 51.3079 cm^3
• Polarizability: 19.521717 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false