(1-ethyl-3-methyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 57598
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(cc(c(n1)C)CO)CC
• Canonical SMILES: OCc1cn(nc1C)CC
• InChI: InChI=1S/C7H12N2O/c1-3-9-4-7(5-10)6(2)8-9/h4,10H,3,5H2,1-2H3
• InChIKey: DEJRCKAOAKAAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-3-methyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-ethyl-3-methylpyrazol-4-yl)methanol
• Synonyms: (1-Ethyl-3-methyl-1H-pyrazol-4-yl)methanol

Database IDs

• MDL Number: MFCD02253730
• PubChem SID: 162062361
• PubChem CID: 786252

CALCULATED PROPERTIES

• Acid pKa: 14.597979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12137556
• LogD (pH = 7.4): 0.121927164
• Log P: 0.12193423
• Molar Refractivity: 51.1174 cm^3
• Polarizability: 14.961349 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false