2-(1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 28392
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1[nH]cc(c1)CCO
• Canonical SMILES: OCCc1c[nH]nc1
• InChI: InChI=1S/C5H8N2O/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)
• InChIKey: YVQFZSHMTCZYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)ethanol
• Synonyms: 2-(1H-pyrazol-4-yl)ethan-1-ol; 2-(1H-Pyrazol-4-yl)ethanol; 2-(1H-PYRAZOL-4-YL)-ETHANOL

Database IDs

• CAS Number: 180207-57-2
• MDL Number: MFCD03419343
• PubChem SID: 160991699
• PubChem CID: 4293604

CALCULATED PROPERTIES

• Acid pKa: 15.233936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20141828
• LogD (pH = 7.4): -0.20126078
• Log P: -0.20125875
• Molar Refractivity: 31.3163 cm^3
• Polarizability: 11.378446 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.798

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%