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

• ChemBase ID: 801234
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: [nH]1nccc1c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-5-11(6-8-12)13-9-10-17-18-13/h5-10H,1-4H3,(H,17,18)
• InChIKey: VURLBOASIVOCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyrazole
• Synonyms: 5-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)-PYRAZOLE

Database IDs

• CAS Number: 1196879-97-6

CALCULATED PROPERTIES

• Acid pKa: 11.64121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.676258
• LogD (pH = 7.4): 3.676374
• Log P: 3.6764
• Molar Refractivity: 74.4142 cm^3
• Polarizability: 31.779474 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%