4-chloro-5-methyl-3-(nonafluorobutyl)-1H-pyrazole

• ChemBase ID: 100872
• Molecular Formular: C8H4ClF9N2
• Molecular Mass: 334.5693888
• Monoisotopic Mass: 333.9919298
• SMILES: [nH]1c(c(c(n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cl)C
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1n[nH]c(c1Cl)C)F
• InChI: InChI=1S/C8H4ClF9N2/c1-2-3(9)4(20-19-2)5(10,11)6(12,13)7(14,15)8(16,17)18/h1H3,(H,19,20)
• InChIKey: KOWDGPQRRXTYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-3-(nonafluorobutyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-methyl-5-(nonafluorobutyl)-2H-pyrazole
• Synonyms: 4-Chloro-5-methyl-3-(nonafluorobutyl)pyrazole

Database IDs

• MDL Number: MFCD00155679
• PubChem SID: 162086968
• PubChem CID: 2736629

CALCULATED PROPERTIES

• Acid pKa: 13.217558
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4466605
• LogD (pH = 7.4): 4.446662
• Log P: 4.446663
• Molar Refractivity: 49.3056 cm^3
• Polarizability: 17.863335 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant