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

• ChemBase ID: 292917
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: CC1(C)C(C)(C)OB(c2ccnn2Cc2ccccc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnn1Cc1ccccc1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-11-18-19(14)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
• InChIKey: AYWJWQSJIQZYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1362243-50-2
• MDL Number: MFCD10000624
• PubChem SID: 180678448
• PubChem CID: 70700949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8935895
• LogD (pH = 7.4): 3.8936
• Log P: 3.8936
• Molar Refractivity: 88.4824 cm^3
• Polarizability: 32.17374 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%