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

• ChemBase ID: 799887
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1(ncc(c1)C)O
• Canonical SMILES: Cc1cn(nc1)O
• InChI: InChI=1S/C4H6N2O/c1-4-2-5-6(7)3-4/h2-3,7H,1H3
• InChIKey: YIEVKVHTGDTLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145324-75-0

CALCULATED PROPERTIES

• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Log P: 0.11854615
• Molar Refractivity: 36.8705 cm^3
• Polarizability: 9.54145 Å^3
• Acid pKa: 9.86067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11852444
• LogD (pH = 7.4): 0.1170515

PROPERTIES

Product Information

• Purity: 98%