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

• ChemBase ID: 97555
• Molecular Formular: C14H9F9N2O
• Molecular Mass: 392.2196888
• Monoisotopic Mass: 392.0571169
• SMILES: FC(C(C(C(c1n[nH]c(c1)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H9F9N2O/c1-26-8-4-2-7(3-5-8)9-6-10(25-24-9)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-6H,1H3,(H,24,25)
• InChIKey: FUTCIVNJEZKLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039271
• PubChem SID: 162084161
• PubChem CID: 2782540

CALCULATED PROPERTIES

• Acid pKa: 13.012772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.052607
• LogD (pH = 7.4): 5.052611
• Log P: 5.052612
• Molar Refractivity: 70.828 cm^3
• Polarizability: 26.570171 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant