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

• ChemBase ID: 261688
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: n1(c(ccn1)C1CNCCC1)CCO
• Canonical SMILES: OCCn1nccc1C1CCCNC1
• InChI: InChI=1S/C10H17N3O/c14-7-6-13-10(3-5-12-13)9-2-1-4-11-8-9/h3,5,9,11,14H,1-2,4,6-8H2
• InChIKey: LQWGRRJVEVFOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483147
• PubChem SID: 164317598
• PubChem CID: 54592514

CALCULATED PROPERTIES

• Acid pKa: 15.396948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5082328
• LogD (pH = 7.4): -2.6673994
• Log P: -0.3003271
• Molar Refractivity: 66.5304 cm^3
• Polarizability: 21.285479 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.314

Product Information

• Purity: 95%