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

• ChemBase ID: 62876
• Molecular Formular: C11H21Cl2N3O
• Molecular Mass: 282.20994
• Monoisotopic Mass: 281.10616767
• SMILES: n1c(cc(n1C)CCO)C1NCCCC1.Cl.Cl
• Canonical SMILES: OCCc1cc(nn1C)C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C11H19N3O.2ClH/c1-14-9(5-7-15)8-11(13-14)10-4-2-3-6-12-10;;/h8,10,12,15H,2-7H2,1H3;2*1H
• InChIKey: NHYKNVFVCDOICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606142
• PubChem SID: 162028615
• PubChem CID: 71298875

CALCULATED PROPERTIES

• Acid pKa: 15.85347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4017549
• LogD (pH = 7.4): -0.6969564
• Log P: 0.31586012
• Molar Refractivity: 71.1333 cm^3
• Polarizability: 23.121677 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false