3,4-dimethyl-1H-pyrazol-5-ol

• ChemBase ID: 60405
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1(c([nH]nc1C)O)C
• Canonical SMILES: Cc1n[nH]c(c1C)O
• InChI: InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)
• InChIKey: CMTNHTJUNZPFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H-pyrazol-5-ol; 4,5-dimethyl-1H-pyrazol-3-ol
• IUPAC Traditional name: 4,5-dimethyl-2H-pyrazol-3-ol; 4,5-dimethyl-1H-pyrazol-3-ol
• Synonyms: 3,4-Dimethyl-1H-pyrazol-5-ol; 4,5-dimethyl-1H-pyrazol-3-ol

Database IDs

• CAS Number: 4344-72-3
• MDL Number: MFCD00085556; MFCD00462220
• PubChem SID: 162026146
• PubChem CID: 3364477

CALCULATED PROPERTIES

• Acid pKa: 6.21311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2806023
• LogD (pH = 7.4): 1.2328441
• Log P: 1.2813047
• Molar Refractivity: 32.2307 cm^3
• Polarizability: 11.290066 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