1H-pyrazol-1-ylmethanol

• ChemBase ID: 66533
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: C(O)n1nccc1
• Canonical SMILES: OCn1cccn1
• InChI: InChI=1S/C4H6N2O/c7-4-6-3-1-2-5-6/h1-3,7H,4H2
• InChIKey: BYUMAPPWWKNLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1120-82-7
• MDL Number: MFCD00955584
• PubChem SID: 162032271
• PubChem CID: 242224

CALCULATED PROPERTIES

• Acid pKa: 13.177539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1789695
• LogD (pH = 7.4): -0.17889686
• Log P: -0.17889519
• Molar Refractivity: 36.0632 cm^3
• Polarizability: 9.622856 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%