4-chloro-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole

• ChemBase ID: 100880
• Molecular Formular: C12H6ClF7N2
• Molecular Mass: 346.6312624
• Monoisotopic Mass: 346.01077342
• SMILES: [nH]1c(c(Cl)c(n1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
• Canonical SMILES: Clc1c([nH]nc1C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H6ClF7N2/c13-7-8(6-4-2-1-3-5-6)21-22-9(7)10(14,15)11(16,17)12(18,19)20/h1-5H,(H,21,22)
• InChIKey: OGKCAMSFEKHPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
• Synonyms: 4-Chloro-3-(heptafluoropropyl)-5-phenylpyrazole

Database IDs

• MDL Number: MFCD00155668
• PubChem SID: 162087845
• PubChem CID: 2736595

CALCULATED PROPERTIES

• Acid pKa: 12.255374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1136847
• LogD (pH = 7.4): 5.1136794
• Log P: 5.113685
• Molar Refractivity: 64.5016 cm^3
• Polarizability: 24.350683 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant