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

• ChemBase ID: 309936
• Molecular Formular: C12H17BN2O2
• Molecular Mass: 232.08658
• Monoisotopic Mass: 232.13830819
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O2/c1-11(2)12(3,4)17-13(16-11)7-6-10-8-14-15(5)9-10/h8-9H,1-5H3
• InChIKey: YPUABVIPTWGKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5788734
• LogD (pH = 7.4): 2.5788996
• Log P: 2.5789
• Molar Refractivity: 68.7895 cm^3
• Polarizability: 25.16438 Å^3
• Polar Surface Area: 36.28 Å^2