1H-pyrazol-5-ol

• ChemBase ID: 54319
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: c1cn[nH]c1O
• Canonical SMILES: Oc1ccn[nH]1
• InChI: InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
• InChIKey: XBYRMPXUBGMOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-5-ol; 1H-pyrazol-3-ol
• IUPAC Traditional name: 2H-pyrazol-3-ol; 1H-pyrazol-3-ol
• Synonyms: 2H-Pyrazol-3-ol; 1H-Pyrazol-3-ol

Database IDs

• CAS Number: 60456-92-0
• MDL Number: MFCD20527386; MFCD11227225
• PubChem SID: 162059082
• PubChem CID: 351317

CALCULATED PROPERTIES

• Acid pKa: 8.230915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.56751025
• LogD (pH = 7.4): 0.50977933
• Log P: 0.568322
• Molar Refractivity: 22.0398 cm^3
• Polarizability: 7.787105 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%