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

• ChemBase ID: 267521
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: n1(c(ccn1)C1CCNCC1)CCO
• Canonical SMILES: OCCn1nccc1C1CCNCC1
• InChI: InChI=1S/C10H17N3O/c14-8-7-13-10(3-6-12-13)9-1-4-11-5-2-9/h3,6,9,11,14H,1-2,4-5,7-8H2
• InChIKey: PACPCAVBQIGQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990619
• PubChem SID: 164323431
• PubChem CID: 50990677

CALCULATED PROPERTIES

• Acid pKa: 15.397132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5647845
• LogD (pH = 7.4): -2.9201365
• Log P: -0.34188384
• Molar Refractivity: 66.6292 cm^3
• Polarizability: 21.28584 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.464

Product Information

• Purity: 95%