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

• ChemBase ID: 25110
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: c1(c(n(nc1C)CC)C)CO
• Canonical SMILES: OCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C8H14N2O/c1-4-10-7(3)8(5-11)6(2)9-10/h11H,4-5H2,1-3H3
• InChIKey: XPPKFYUMRUIGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90152-72-0
• MDL Number: MFCD00462165
• PubChem SID: 160988417
• PubChem CID: 7172183

CALCULATED PROPERTIES

• Acid pKa: 14.626042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3198285
• LogD (pH = 7.4): 0.3214745
• Log P: 0.32149556
• Molar Refractivity: 56.2671 cm^3
• Polarizability: 16.721167 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