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

• ChemBase ID: 100685
• Molecular Formular: C7H4ClF7N2
• Molecular Mass: 284.5618824
• Monoisotopic Mass: 283.99512336
• SMILES: [nH]1nc(c(c1C)Cl)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1n[nH]c(c1Cl)C)F
• InChI: InChI=1S/C7H4ClF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17)
• InChIKey: AURQNTNYDNVWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155667
• PubChem SID: 162087786
• PubChem CID: 2736594

CALCULATED PROPERTIES

• Acid pKa: 13.217135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.746018
• LogD (pH = 7.4): 3.7460194
• Log P: 3.74602
• Molar Refractivity: 44.6376 cm^3
• Polarizability: 16.008108 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant