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

• ChemBase ID: 97499
• Molecular Formular: C17H6ClF17N2
• Molecular Mass: 596.6687944
• Monoisotopic Mass: 595.99480562
• SMILES: FC(C(C(C(C(C(C(C(c1n[nH]c(c1Cl)c1ccccc1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Clc1c([nH]nc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H6ClF17N2/c18-7-8(6-4-2-1-3-5-6)36-37-9(7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-5H,(H,36,37)
• InChIKey: FPUAZGIAIZZHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039255
• PubChem SID: 162084106
• PubChem CID: 2782474

CALCULATED PROPERTIES

• Acid pKa: 12.255803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.616898
• LogD (pH = 7.4): 8.616893
• Log P: 8.616899
• Molar Refractivity: 87.8416 cm^3
• Polarizability: 33.32299 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant