3,4-dibromo-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 801333
• Molecular Formular: C4HBr2F3N2
• Molecular Mass: 293.8673496
• Monoisotopic Mass: 291.8458567
• SMILES: [nH]1nc(c(c1C(F)(F)F)Br)Br
• Canonical SMILES: Brc1n[nH]c(c1Br)C(F)(F)F
• InChI: InChI=1S/C4HBr2F3N2/c5-1-2(4(7,8)9)10-11-3(1)6/h(H,10,11)
• InChIKey: VHHYNYQILBLCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3,4-dibromo-5-(trifluoromethyl)-1H-pyrazole
• Synonyms: 3,4-DIBROMO-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE

CALCULATED PROPERTIES

• Acid pKa: 7.7870016
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8161242
• LogD (pH = 7.4): 2.673359
• Log P: 2.8183067
• Molar Refractivity: 41.6844 cm^3
• Polarizability: 15.318929 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%