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

• ChemBase ID: 71838
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(nccc1CO)CC
• Canonical SMILES: OCc1ccnn1CC
• InChI: InChI=1S/C6H10N2O/c1-2-8-6(5-9)3-4-7-8/h3-4,9H,2,5H2,1H3
• InChIKey: XGSHTTWILBTVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-pyrazol-5-yl)methanol
• IUPAC Traditional name: (2-ethylpyrazol-3-yl)methanol
• Synonyms: (1-Ethyl-1H-pyrazol-5-yl)methanol

Database IDs

• CAS Number: 1007488-29-0
• MDL Number: MFCD08701089
• PubChem SID: 162103754
• PubChem CID: 23006116

CALCULATED PROPERTIES

• Acid pKa: 14.472141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.089523874
• LogD (pH = 7.4): -0.08943597
• Log P: -0.08943482
• Molar Refractivity: 46.4034 cm^3
• Polarizability: 13.205041 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT