3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 67435
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: [nH]1nc(cc1O)C
• Canonical SMILES: Cc1n[nH]c(c1)O
• InChI: InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H,1H3,(H2,5,6,7)
• InChIKey: WGVHNCAJPFIFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-methyl-2H-pyrazol-3-ol
• Synonyms: 3-Methyl-5-hydroxypyrazole; 3-Methyl-1H-pyrazol-5-ol

Database IDs

• CAS Number: 4344-87-0
• MDL Number: MFCD00010705
• PubChem SID: 162033170
• PubChem CID: 319771

CALCULATED PROPERTIES

• Acid pKa: 5.014968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.39567167
• LogD (pH = 7.4): -1.545245
• Log P: 0.09146291
• Molar Refractivity: 25.5711 cm^3
• Polarizability: 9.536425 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+%; 97%