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

• ChemBase ID: 100026
• Molecular Formular: C7H5F7N2
• Molecular Mass: 250.1168224
• Monoisotopic Mass: 250.03409571
• SMILES: n1c(cc([nH]1)C)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1cc([nH]n1)C)F
• InChI: InChI=1S/C7H5F7N2/c1-3-2-4(16-15-3)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,16)
• InChIKey: HGKNTSQKMGECCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptafluoropropyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(heptafluoropropyl)-5-methyl-1H-pyrazole
• Synonyms: 3-(Heptafluoropropyl)-5-methypyrazole

Database IDs

• CAS Number: 75823-64-2
• MDL Number: MFCD00155842
• PubChem SID: 162086405
• PubChem CID: 2774945

CALCULATED PROPERTIES

• Acid pKa: 14.110198
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1419597
• LogD (pH = 7.4): 3.1419752
• Log P: 3.1419754
• Molar Refractivity: 39.8328 cm^3
• Polarizability: 13.962431 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant