1-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole

• ChemBase ID: 78096
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: B1(c2c(cccc2)Cn2nccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-9-6-5-8-13(14)12-19-11-7-10-18-19/h5-11H,12H2,1-4H3
• InChIKey: FPPGDBNOVBQKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrazole
• Synonyms: 1-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]-1H-pyrazole; 2-[(1H-Pyrazol-1-yl)methyl]benzeneboronic acid, pinacol ester

Database IDs

• PubChem SID: 162104386
• PubChem CID: 12089522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9507768
• LogD (pH = 7.4): 3.9508984
• Log P: 3.9509
• Molar Refractivity: 89.2291 cm^3
• Polarizability: 32.16397 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon