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

• ChemBase ID: 94059
• Molecular Formular: C12H4ClF17N2
• Molecular Mass: 534.5994144
• Monoisotopic Mass: 533.97915556
• SMILES: [nH]1c(c(c(n1)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)Cl)C
• Canonical SMILES: Cc1[nH]nc(c1Cl)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/C12H4ClF17N2/c1-2-3(13)4(32-31-2)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h1H3,(H,31,32)
• InChIKey: MITNXDIOSJJUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(heptadecafluorooctyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-(heptadecafluorooctyl)-5-methyl-1H-pyrazole
• Synonyms: 4-Chloro-5-methyl-3-(perfluorooctyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00155663
• PubChem SID: 162080714
• PubChem CID: 2736639

CALCULATED PROPERTIES

• Acid pKa: 13.2175665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.249232
• LogD (pH = 7.4): 7.249233
• Log P: 7.2492337
• Molar Refractivity: 67.9776 cm^3
• Polarizability: 25.400482 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant