1-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole

• ChemBase ID: 800751
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1n(ncc1)C
• Canonical SMILES: Cn1nccc1CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-10(2)11(3,4)16-12(15-10)8-9-6-7-13-14(9)5/h6-7H,8H2,1-5H3
• InChIKey: HKOZEETZVDYPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrazole
• Synonyms: 2-(1-METHYL-1H-PYRAZOL-5-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0840766
• LogD (pH = 7.4): 2.0841985
• Log P: 2.0842
• Molar Refractivity: 69.0814 cm^3
• Polarizability: 24.426502 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%