3,5-bis(difluoromethyl)-1H-pyrazole

• ChemBase ID: 57627
• Molecular Formular: C5H4F4N2
• Molecular Mass: 168.0922728
• Monoisotopic Mass: 168.03106102
• SMILES: [nH]1c(cc(n1)C(F)F)C(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(F)F)F
• InChI: InChI=1S/C5H4F4N2/c6-4(7)2-1-3(5(8)9)11-10-2/h1,4-5H,(H,10,11)
• InChIKey: YYPFZXBEOCAFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(difluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-bis(difluoromethyl)-1H-pyrazole
• Synonyms: 3,5-Bis(difluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 77614-79-0
• MDL Number: MFCD03419821
• PubChem SID: 162062390
• PubChem CID: 7019433

CALCULATED PROPERTIES

• Acid pKa: 12.171849
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1323496
• LogD (pH = 7.4): 1.1162226
• Log P: 1.1325631
• Molar Refractivity: 29.4372 cm^3
• Polarizability: 10.411883 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.631

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%