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

• ChemBase ID: 810495
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: [nH]1nc(c(c1)B1OC(C(O1)(C)C)(C)C)Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c[nH]nc1Cc1ccccc1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)13-11-18-19-14(13)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19)
• InChIKey: FLDSKEAVWKERDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.128126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2436385
• LogD (pH = 7.4): 4.2429934
• Log P: 4.2438
• Molar Refractivity: 78.7139 cm^3
• Polarizability: 32.173992 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%