5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 801850
• Molecular Formular: C10H14BF3N2O2
• Molecular Mass: 262.0365696
• Monoisotopic Mass: 262.11004276
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1C(F)(F)F
• Canonical SMILES: FC(c1cn[nH]c1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-6(5-15-16-7)10(12,13)14/h5H,1-4H3,(H,15,16)
• InChIKey: QPTLCZZVVPRCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-TRIFLUOROMETHYL-1H-PYRAZOLE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1396750-11-0

CALCULATED PROPERTIES

• Acid pKa: 8.424357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0527935
• LogD (pH = 7.4): 3.0150616
• Log P: 3.0533
• Molar Refractivity: 54.6275 cm^3
• Polarizability: 22.06488 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%