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

• ChemBase ID: 57597
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(c(cn1)CO)C)CC
• Canonical SMILES: OCc1cnn(c1C)CC
• InChI: InChI=1S/C7H12N2O/c1-3-9-6(2)7(5-10)4-8-9/h4,10H,3,5H2,1-2H3
• InChIKey: FGYVPWYZXQJMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-5-methyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-ethyl-5-methylpyrazol-4-yl)methanol
• Synonyms: (1-Ethyl-5-methyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 494214-31-2
• MDL Number: MFCD02253732
• PubChem SID: 162062360
• PubChem CID: 786253

CALCULATED PROPERTIES

• Acid pKa: 14.642247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18993813
• LogD (pH = 7.4): 0.190123
• Log P: 0.19012539
• Molar Refractivity: 51.6756 cm^3
• Polarizability: 14.962824 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