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

• ChemBase ID: 803391
• Molecular Formular: C23H18BF3N2O2
• Molecular Mass: 422.2074296
• Monoisotopic Mass: 422.14134289
• SMILES: B(O)(O)c1c(nn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
• Canonical SMILES: OB(c1cn(nc1C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C23H18BF3N2O2/c25-23(26,27)21-20(24(30)31)16-29(28-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,30-31H
• InChIKey: FDFWSXBWKPQRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)-1-(triphenylmethyl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 3-(trifluoromethyl)-1-(triphenylmethyl)pyrazol-4-ylboronic acid
• Synonyms: [3-(TRIFLUOROMETHYL)-1-TRITYL-1H-PYRAZOL-4-YL]BORONIC ACID

Database IDs

• CAS Number: 474706-58-6

CALCULATED PROPERTIES

• Acid pKa: 7.820857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3296413
• LogD (pH = 7.4): 6.1924825
• Log P: 6.3317
• Molar Refractivity: 120.1588 cm^3
• Polarizability: 41.82182 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%