1-(1H-pyrazol-3-yl)ethan-1-ol

• ChemBase ID: 265795
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c(cc[nH]1)C(O)C
• Canonical SMILES: CC(c1cc[nH]n1)O
• InChI: InChI=1S/C5H8N2O/c1-4(8)5-2-3-6-7-5/h2-4,8H,1H3,(H,6,7)
• InChIKey: CABHXTNYNGUYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1H-pyrazol-3-yl)ethanol
• Synonyms: 1-(1H-pyrazol-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD12814180
• PubChem SID: 164321705
• PubChem CID: 17982942

CALCULATED PROPERTIES

• Acid pKa: 13.805591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16028228
• LogD (pH = 7.4): 0.16031557
• Log P: 0.16031617
• Molar Refractivity: 30.533 cm^3
• Polarizability: 11.450077 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -0.488

Product Information

• Purity: 95%