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

• ChemBase ID: 814258
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: [nH]1ncc(c1B1OC(C(O1)(C)C)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)13-12(10-17-18-13)11-8-6-5-7-9-11/h5-10H,1-4H3,(H,17,18)
• InChIKey: VNYFZFCJDABMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-phenyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole
• Synonyms: 4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

CALCULATED PROPERTIES

• Acid pKa: 10.011402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8548796
• LogD (pH = 7.4): 3.8538644
• Log P: 3.8549
• Molar Refractivity: 73.79 cm^3
• Polarizability: 31.799057 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%