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

• ChemBase ID: 63054
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: n1c(cc([nH]1)CCO)C1NCCCC1
• Canonical SMILES: OCCc1[nH]nc(c1)C1CCCCN1
• InChI: InChI=1S/C10H17N3O/c14-6-4-8-7-10(13-12-8)9-3-1-2-5-11-9/h7,9,11,14H,1-6H2,(H,12,13)
• InChIKey: OOASKDDSXRVAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381503
• PubChem SID: 162028793
• PubChem CID: 66509768

CALCULATED PROPERTIES

• Acid pKa: 14.19691
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5327814
• LogD (pH = 7.4): -0.8301058
• Log P: 0.19218405
• Molar Refractivity: 55.9173 cm^3
• Polarizability: 21.362179 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