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

• ChemBase ID: 99708
• Molecular Formular: C12H5F17N2
• Molecular Mass: 500.1543544
• Monoisotopic Mass: 500.01812791
• SMILES: n1c(cc([nH]1)C)C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Cc1[nH]nc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H5F17N2/c1-3-2-4(31-30-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1H3,(H,30,31)
• InChIKey: ZZAFDXWUOUYUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptadecafluorooctyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(heptadecafluorooctyl)-5-methyl-1H-pyrazole
• Synonyms: 3-(Perfluoro-n-octyl)-5-methylpyrazole

Database IDs

• MDL Number: MFCD00155801
• PubChem SID: 162085965
• PubChem CID: 2776320

CALCULATED PROPERTIES

• Acid pKa: 14.110841
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.645173
• LogD (pH = 7.4): 6.645189
• Log P: 6.645189
• Molar Refractivity: 63.1728 cm^3
• Polarizability: 23.383064 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant