5-chloro-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 807387
• Molecular Formular: C5H2ClF3N2O
• Molecular Mass: 198.5303896
• Monoisotopic Mass: 197.98077503
• SMILES: [nH]1nc(c(c1Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Cl)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H2ClF3N2O/c6-4-2(1-12)3(10-11-4)5(7,8)9/h1H,(H,10,11)
• InChIKey: ZMFPFTWZBVBKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)-2H-pyrazole-4-carbaldehyde
• Synonyms: 5-CHLORO-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 154357-44-5

CALCULATED PROPERTIES

• Acid pKa: 7.278727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5656937
• LogD (pH = 7.4): 1.2206166
• Log P: 1.5726863
• Molar Refractivity: 36.737 cm^3
• Polarizability: 12.710678 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%