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

• ChemBase ID: 45272
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1[nH]c(cc1C)CO
• Canonical SMILES: Cc1cc([nH]n1)CO
• InChI: InChI=1S/C5H8N2O/c1-4-2-5(3-8)7-6-4/h2,8H,3H2,1H3,(H,6,7)
• InChIKey: SYDSMFCVIJNHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17607-71-5; 29004-73-7
• MDL Number: MFCD06661318; MFCD00159583
• PubChem SID: 162050035
• PubChem CID: 730093

CALCULATED PROPERTIES

• Acid pKa: 14.113702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43961844
• LogD (pH = 7.4): -0.43856224
• Log P: -0.43854865
• Molar Refractivity: 31.0303 cm^3
• Polarizability: 11.373016 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%