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

• ChemBase ID: 97511
• Molecular Formular: C14H8ClF9N2O
• Molecular Mass: 426.6647488
• Monoisotopic Mass: 426.01814455
• SMILES: O(c1ccc(cc1)c1c(c(n[nH]1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cl)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H8ClF9N2O/c1-27-7-4-2-6(3-5-7)9-8(15)10(26-25-9)11(16,17)12(18,19)13(20,21)14(22,23)24/h2-5H,1H3,(H,25,26)
• InChIKey: ZMVAMPSKIYWHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039258
• PubChem SID: 162084118
• PubChem CID: 2782481

CALCULATED PROPERTIES

• Acid pKa: 12.287615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.656656
• LogD (pH = 7.4): 5.656651
• Log P: 5.6566567
• Molar Refractivity: 75.6328 cm^3
• Polarizability: 28.628656 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant