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

• ChemBase ID: 97552
• Molecular Formular: C16H9F13N2O
• Molecular Mass: 492.2347016
• Monoisotopic Mass: 492.05072978
• SMILES: O(c1ccc(cc1)c1cc(n[nH]1)C(C(C(C(C(C(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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H9F13N2O/c1-32-8-4-2-7(3-5-8)9-6-10(31-30-9)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-6H,1H3,(H,30,31)
• InChIKey: TWTFCKGWKYXBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-(tridecafluorohexyl)-2H-pyrazole
• Synonyms: 5-(4-Methoxyphenyl)-3-perfluorohexyl-1H-pyrazole

Database IDs

• MDL Number: MFCD04039268
• PubChem SID: 162084159
• PubChem CID: 2782543

CALCULATED PROPERTIES

• Acid pKa: 13.012784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.453892
• LogD (pH = 7.4): 6.4538965
• Log P: 6.4538975
• Molar Refractivity: 80.164 cm^3
• Polarizability: 30.124836 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant