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

• ChemBase ID: 100845
• Molecular Formular: C8H5F9N2
• Molecular Mass: 300.1243288
• Monoisotopic Mass: 300.03090215
• SMILES: n1c(cc([nH]1)C)C(C(F)(F)C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1cc([nH]n1)C)F
• InChI: InChI=1S/C8H5F9N2/c1-3-2-4(19-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1H3,(H,18,19)
• InChIKey: UEWLDKAYGDLRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(nonafluorobutyl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-(nonafluorobutyl)-2H-pyrazole
• Synonyms: 3-(Nonafluoro-1-butyl)-5-(methyl)pyrazole

Database IDs

• MDL Number: MFCD00155878
• PubChem SID: 162087052
• PubChem CID: 2775813

CALCULATED PROPERTIES

• Acid pKa: 14.110828
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8426023
• LogD (pH = 7.4): 3.8426178
• Log P: 3.842618
• Molar Refractivity: 44.5008 cm^3
• Polarizability: 15.824468 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant