2,2,2-trichloro-1-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 72012
• Molecular Formular: C7H9Cl3N2O
• Molecular Mass: 243.51816
• Monoisotopic Mass: 241.97804596
• SMILES: n1(cc(cn1)C(C(Cl)(Cl)Cl)O)CC
• Canonical SMILES: CCn1ncc(c1)C(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C7H9Cl3N2O/c1-2-12-4-5(3-11-12)6(13)7(8,9)10/h3-4,6,13H,2H2,1H3
• InChIKey: RTSAZLRUGDHKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trichloro-1-(1-ethylpyrazol-4-yl)ethanol
• Synonyms: 2,2,2-Trichloro-1-(1-ethyl-1H-pyrazol-4-yl)ethanol

Database IDs

• PubChem SID: 162103857
• PubChem CID: 56763799

CALCULATED PROPERTIES

• Acid pKa: 11.515325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6254318
• LogD (pH = 7.4): 1.6254532
• Log P: 1.6254872
• Molar Refractivity: 66.1506 cm^3
• Polarizability: 20.771158 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT