[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid

• ChemBase ID: 807546
• Molecular Formular: C4H4BF3N2O2
• Molecular Mass: 179.8929696
• Monoisotopic Mass: 180.03179244
• SMILES: B(O)(O)c1cn[nH]c1C(F)(F)F
• Canonical SMILES: OB(c1cn[nH]c1C(F)(F)F)O
• InChI: InChI=1S/C4H4BF3N2O2/c6-4(7,8)3-2(5(11)12)1-9-10-3/h1,11-12H,(H,9,10)
• InChIKey: XJZGCUKCAPHOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 3-(trifluoromethyl)-2H-pyrazol-4-ylboronic acid
• Synonyms: 5-TRIFLUOROMETHYL-1H-PYRAZOL-4-YLBORONIC ACID

Database IDs

• CAS Number: 1202054-12-3

CALCULATED PROPERTIES

• Acid pKa: 7.196744
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.605703
• LogD (pH = 7.4): 0.18299626
• Log P: 0.6142
• Molar Refractivity: 30.1421 cm^3
• Polarizability: 11.964436 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%