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

• ChemBase ID: 801885
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1C)C
• Canonical SMILES: Cc1n[nH]c(c1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-7-8(2)13-14-9(7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)
• InChIKey: QILLAYFMFSNWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8081815
• LogD (pH = 7.4): 2.8082917
• Log P: 2.8083
• Molar Refractivity: 58.2865 cm^3
• Polarizability: 24.342733 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%