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

• ChemBase ID: 801887
• Molecular Formular: C9H14BFN2O2
• Molecular Mass: 212.0290632
• Monoisotopic Mass: 212.11323632
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1F
• InChI: InChI=1S/C9H14BFN2O2/c1-8(2)9(3,4)15-10(14-8)7-6(11)5-12-13-7/h5H,1-4H3,(H,12,13)
• InChIKey: LUTZOLHNJOWGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.657846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.309705
• LogD (pH = 7.4): 2.287236
• Log P: 2.31
• Molar Refractivity: 48.8702 cm^3
• Polarizability: 20.544043 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%