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

• ChemBase ID: 100838
• Molecular Formular: C10H5F13N2
• Molecular Mass: 400.1393416
• Monoisotopic Mass: 400.02451503
• SMILES: n1c(C(C(C(F)(C(F)(F)C(F)(F)C(F)(F)F)F)(F)F)(F)F)cc([nH]1)C
• Canonical SMILES: Cc1[nH]nc(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25)
• InChIKey: YGVRSXJNRYYOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-(tridecafluorohexyl)-2H-pyrazole
• Synonyms: 3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00156016
• PubChem SID: 162086964
• PubChem CID: 2776179

CALCULATED PROPERTIES

• Acid pKa: 14.110841
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.243888
• LogD (pH = 7.4): 5.243903
• Log P: 5.2439036
• Molar Refractivity: 53.8368 cm^3
• Polarizability: 19.589785 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant