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

• ChemBase ID: 97557
• Molecular Formular: C18H9F17N2O
• Molecular Mass: 592.2497144
• Monoisotopic Mass: 592.04434266
• SMILES: O(c1ccc(cc1)c1cc(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)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)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/C18H9F17N2O/c1-38-8-4-2-7(3-5-8)9-6-10(37-36-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-6H,1H3,(H,36,37)
• InChIKey: KITYPKVWCGBREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104951
• PubChem CID: 2782545

CALCULATED PROPERTIES

• Acid pKa: 13.012784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.855178
• LogD (pH = 7.4): 7.8551817
• Log P: 7.8551826
• Molar Refractivity: 89.5 cm^3
• Polarizability: 33.772118 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false