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

• ChemBase ID: 94071
• Molecular Formular: C9H5F11N2
• Molecular Mass: 350.1318352
• Monoisotopic Mass: 350.02770859
• SMILES: n1c(C(F)(C(F)(F)C(C(F)(F)C(F)(F)F)(F)F)F)cc([nH]1)C
• Canonical SMILES: Cc1[nH]nc(c1)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F11N2/c1-3-2-4(22-21-3)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1H3,(H,21,22)
• InChIKey: ADTJLQBSULGRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(undecafluoropentyl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-(undecafluoropentyl)-2H-pyrazole
• Synonyms: 3-(Perfluoropentyl)-5-methylpyrazole

Database IDs

• CAS Number: 82633-43-0
• MDL Number: MFCD00156096
• PubChem SID: 162080726
• PubChem CID: 2776343

CALCULATED PROPERTIES

• Acid pKa: 14.11084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.543245
• LogD (pH = 7.4): 4.5432606
• Log P: 4.5432606
• Molar Refractivity: 49.1688 cm^3
• Polarizability: 17.702168 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant