2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl chloride

• ChemBase ID: 31975
• Molecular Formular: C8H8ClF3N2O
• Molecular Mass: 240.6101296
• Monoisotopic Mass: 240.02772523
• SMILES: n1(nc(cc1C)C(F)(F)F)C(C(=O)Cl)C
• Canonical SMILES: CC(n1nc(cc1C)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C8H8ClF3N2O/c1-4-3-6(8(10,11)12)13-14(4)5(2)7(9)15/h3,5H,1-2H3
• InChIKey: SCGIOXBFCDCYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl chloride
• IUPAC Traditional name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl chloride
• Synonyms: 2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-propionyl chloride

Database IDs

• MDL Number: MFCD11053236
• PubChem SID: 160995282
• PubChem CID: 43819041

CALCULATED PROPERTIES

• Acid pKa: 18.30605
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4444404
• LogD (pH = 7.4): 2.4444432
• Log P: 2.4444432
• Molar Refractivity: 60.1498 cm^3
• Polarizability: 17.866821 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false