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

• ChemBase ID: 100301
• Molecular Formular: C10H4ClF13N2
• Molecular Mass: 434.5844016
• Monoisotopic Mass: 433.98554268
• SMILES: [nH]1c(c(Cl)c(n1)C(C(F)(C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1Cl)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H4ClF13N2/c1-2-3(11)4(26-25-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1H3,(H,25,26)
• InChIKey: UYHGKRUZKUKMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155722
• PubChem SID: 162086454
• PubChem CID: 2736638

CALCULATED PROPERTIES

• Acid pKa: 13.2175665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.847946
• LogD (pH = 7.4): 5.8479476
• Log P: 5.847948
• Molar Refractivity: 58.6416 cm^3
• Polarizability: 21.616554 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant