(1H-pyrazol-3-yl)methanol

• ChemBase ID: 806594
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: C(O)c1n[nH]cc1
• Canonical SMILES: OCc1cc[nH]n1
• InChI: InChI=1S/C4H6N2O/c7-3-4-1-2-5-6-4/h1-2,7H,3H2,(H,5,6)
• InChIKey: UIEABCXJWANXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: 1H-pyrazol-3-ylmethanol
• Synonyms: (1H-PYRAZOL-3-YL)METHANOL

Database IDs

• CAS Number: 23585-49-1

CALCULATED PROPERTIES

• Acid pKa: 13.747488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.40848598
• LogD (pH = 7.4): -0.40844873
• Log P: -0.40844807
• Molar Refractivity: 26.0391 cm^3
• Polarizability: 9.620917 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%