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

• ChemBase ID: 77747
• Molecular Formular: C17H23BN2O2
• Molecular Mass: 298.18772
• Monoisotopic Mass: 298.18525839
• SMILES: B1(c2ccc(cc2)n2c(cc(n2)C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H23BN2O2/c1-12-11-13(2)20(19-12)15-9-7-14(8-10-15)18-21-16(3,4)17(5,6)22-18/h7-11H,1-6H3
• InChIKey: SERWCEBXGSSDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
• Synonyms: 3,5,-Dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzeneboronic acid, pinacol ester 97%; 3,5,-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole; 3,5-Dimethyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole

Database IDs

• CAS Number: 937796-06-0
• MDL Number: MFCD09879979
• PubChem SID: 162042616
• PubChem CID: 24229763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0397854
• LogD (pH = 7.4): 4.0410833
• Log P: 4.0411
• Molar Refractivity: 83.816 cm^3
• Polarizability: 34.61816 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%