(3,5-dimethyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 266660
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: c1(c([nH]nc1C)C)CO
• Canonical SMILES: OCc1c(C)n[nH]c1C
• InChI: InChI=1S/C6H10N2O/c1-4-6(3-9)5(2)8-7-4/h9H,3H2,1-2H3,(H,7,8)
• InChIKey: BCHDDNSNRITNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89600-69-1
• MDL Number: MFCD00159591
• PubChem SID: 164322570
• PubChem CID: 21276554

CALCULATED PROPERTIES

• Acid pKa: 14.461872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16141279
• LogD (pH = 7.4): -0.15901911
• Log P: -0.15898846
• Molar Refractivity: 36.3025 cm^3
• Polarizability: 13.128521 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.359

Product Information

• Purity: 95%