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

• ChemBase ID: 97514
• Molecular Formular: C18H8ClF17N2O
• Molecular Mass: 626.6947744
• Monoisotopic Mass: 626.00537031
• SMILES: O(c1ccc(cc1)c1c(c(n[nH]1)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)Cl)C
• Canonical SMILES: COc1ccc(cc1)c1[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/C18H8ClF17N2O/c1-39-7-4-2-6(3-5-7)9-8(19)10(38-37-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)36/h2-5H,1H3,(H,37,38)
• InChIKey: VTVMGSFKAHKRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039260
• PubChem SID: 162084121
• PubChem CID: 2782483

CALCULATED PROPERTIES

• Acid pKa: 12.287623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.459227
• LogD (pH = 7.4): 8.459222
• Log P: 8.459228
• Molar Refractivity: 94.3048 cm^3
• Polarizability: 35.826595 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant