1-methyl-1H-pyrazol-4-ol

• ChemBase ID: 279314
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1n(cc(c1)O)C
• Canonical SMILES: Cn1cc(cn1)O
• InChI: InChI=1S/C4H6N2O/c1-6-3-4(7)2-5-6/h2-3,7H,1H3
• InChIKey: FQASUNMXKLPOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazol-4-ol
• IUPAC Traditional name: 1-methylpyrazol-4-ol
• Synonyms: 1-methyl-1H-pyrazol-4-ol

Database IDs

• MDL Number: MFCD22414500
• PubChem SID: 164335224
• PubChem CID: 13018409

CALCULATED PROPERTIES

• Acid pKa: 7.853347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09565609
• LogD (pH = 7.4): -0.02861368
• Log P: 0.09754055
• Molar Refractivity: 36.9423 cm^3
• Polarizability: 9.535335 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%