1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 309823
• Molecular Formular: C17H23BN2O3
• Molecular Mass: 314.18712
• Monoisotopic Mass: 314.18017301
• SMILES: B1(c2cn(nc2)Cc2ccc(cc2)OC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(21-5)9-7-13/h6-10,12H,11H2,1-5H3
• InChIKey: RUSNSMNLZWNVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(4-methoxybenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1105039-88-0
• MDL Number: MFCD16877287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6981711
• LogD (pH = 7.4): 3.6981997
• Log P: 3.6982
• Molar Refractivity: 95.6923 cm^3
• Polarizability: 34.685234 Å^3
• Polar Surface Area: 45.51 Å^2