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

• ChemBase ID: 97513
• Molecular Formular: C16H8ClF13N2O
• Molecular Mass: 526.6797616
• Monoisotopic Mass: 526.01175743
• SMILES: O(c1ccc(cc1)c1c(c(n[nH]1)C(C(C(C(C(C(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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H8ClF13N2O/c1-33-7-4-2-6(3-5-7)9-8(17)10(32-31-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h2-5H,1H3,(H,31,32)
• InChIKey: SXMFLZXMARGOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039259
• PubChem SID: 162084120
• PubChem CID: 2782482

CALCULATED PROPERTIES

• Acid pKa: 12.287623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0579414
• LogD (pH = 7.4): 7.0579367
• Log P: 7.057942
• Molar Refractivity: 84.9688 cm^3
• Polarizability: 32.183796 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant