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

• ChemBase ID: 57596
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(cc(c(n1)C)CO)C
• Canonical SMILES: OCc1cn(nc1C)C
• InChI: InChI=1S/C6H10N2O/c1-5-6(4-9)3-8(2)7-5/h3,9H,4H2,1-2H3
• InChIKey: LGRRIEHAGOJLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253738
• PubChem SID: 162062359
• PubChem CID: 949772

CALCULATED PROPERTIES

• Acid pKa: 14.601005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2354728
• LogD (pH = 7.4): -0.2348813
• Log P: -0.23487373
• Molar Refractivity: 46.3688 cm^3
• Polarizability: 13.1265745 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false