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

• ChemBase ID: 97515
• Molecular Formular: C13H8ClF7N2O
• Molecular Mass: 376.6572424
• Monoisotopic Mass: 376.02133811
• SMILES: [nH]1nc(C(C(C(F)(F)F)(F)F)(F)F)c(c1c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H8ClF7N2O/c1-24-7-4-2-6(3-5-7)9-8(14)10(23-22-9)11(15,16)12(17,18)13(19,20)21/h2-5H,1H3,(H,22,23)
• InChIKey: HYINKJGWZOYFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(heptafluoropropyl)-5-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-(heptafluoropropyl)-5-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 4-Chloro-5-(4-methoxyphenyl)-3-perfluopropylpyrazole

Database IDs

• MDL Number: MFCD04039261
• PubChem SID: 162084122
• PubChem CID: 2782484

CALCULATED PROPERTIES

• Acid pKa: 12.287194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.956013
• LogD (pH = 7.4): 4.9560084
• Log P: 4.956014
• Molar Refractivity: 70.9648 cm^3
• Polarizability: 26.904942 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant