1H-pyrazol-4-ylmethanol

• ChemBase ID: 68128
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: C(O)c1cn[nH]c1
• Canonical SMILES: OCc1c[nH]nc1
• InChI: InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
• InChIKey: JRMKJOOJKCAEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-ylmethanol
• IUPAC Traditional name: 1H-pyrazol-4-ylmethanol
• Synonyms: (1H-Pyrazol-4-yl)methanol; 1H-pyrazol-4-ylmethanol

Database IDs

• CAS Number: 25222-43-9
• MDL Number: MFCD06797673
• PubChem SID: 162033860
• PubChem CID: 3015210

CALCULATED PROPERTIES

• Acid pKa: 13.97817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49001154
• LogD (pH = 7.4): -0.48992133
• Log P: -0.48991996
• Molar Refractivity: 26.5613 cm^3
• Polarizability: 9.619794 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%