1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 288545
• Molecular Formular: C11H17BN2O3
• Molecular Mass: 236.07528
• Monoisotopic Mass: 236.13322281
• SMILES: CC(=O)n1ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CC(=O)n1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BN2O3/c1-8(15)14-7-9(6-13-14)12-16-10(2,3)11(4,5)17-12/h6-7H,1-5H3
• InChIKey: GAXOQGDPSCOOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone
• Synonyms: 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-ethanone

Database IDs

• CAS Number: 1150561-76-4
• MDL Number: MFCD09027064
• PubChem SID: 180674076
• PubChem CID: 17750204

CALCULATED PROPERTIES

• Acid pKa: 18.865587
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7533
• LogD (pH = 7.4): 1.7533
• Log P: 1.7533
• Molar Refractivity: 58.6708 cm^3
• Polarizability: 24.57477 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%