(5-methyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 269262
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1(c([nH]nc1)C)CO
• Canonical SMILES: Cc1c(CO)cn[nH]1
• InChI: InChI=1S/C5H8N2O/c1-4-5(3-8)2-6-7-4/h2,8H,3H2,1H3,(H,6,7)
• InChIKey: HVLNVBVNWISWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (3-methyl-2H-pyrazol-4-yl)methanol
• Synonyms: (5-methyl-1H-pyrazol-4-yl)methanol

Database IDs

• MDL Number: MFCD11100125
• PubChem SID: 164325172
• PubChem CID: 20648899

CALCULATED PROPERTIES

• Acid pKa: 14.069152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.290628
• LogD (pH = 7.4): -0.29036212
• Log P: -0.29035863
• Molar Refractivity: 31.711 cm^3
• Polarizability: 11.373585 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.578

Product Information

• Purity: 95%