[5-(trifluoromethyl)-1H-pyrazol-3-yl]boronic acid

• ChemBase ID: 807388
• Molecular Formular: C4H4BF3N2O2
• Molecular Mass: 179.8929696
• Monoisotopic Mass: 180.03179244
• SMILES: B(O)(O)c1n[nH]c(c1)C(F)(F)F
• Canonical SMILES: OB(c1n[nH]c(c1)C(F)(F)F)O
• InChI: InChI=1S/C4H4BF3N2O2/c6-4(7,8)2-1-3(5(11)12)10-9-2/h1,11-12H,(H,9,10)
• InChIKey: GEWFNXUSWMETAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1H-pyrazol-3-yl]boronic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrazol-3-ylboronic acid
• Synonyms: 5-TRIFLUOROMETHYL-1H-PYRAZOL-3-YLBORONIC ACID

Database IDs

• CAS Number: 1346270-08-3

CALCULATED PROPERTIES

• Acid pKa: 7.5815783
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3092525
• LogD (pH = 7.4): 1.0861416
• Log P: 1.3128
• Molar Refractivity: 30.4556 cm^3
• Polarizability: 11.96693 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%