5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 308956
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: c1(B2OCC(CO2)(C)C)n(ncc1)C(C)C
• Canonical SMILES: CC(n1nccc1B1OCC(CO1)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-9(2)14-10(5-6-13-14)12-15-7-11(3,4)8-16-12/h5-6,9H,7-8H2,1-4H3
• InChIKey: QXWDTGOYOJZMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-isopropylpyrazole
• Synonyms: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-isopropyl-1H-pyrazole

Database IDs

• MDL Number: MFCD18917006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.049989
• LogD (pH = 7.4): 3.05
• Log P: 3.05
• Molar Refractivity: 68.5479 cm^3
• Polarizability: 24.4186 Å^3
• Polar Surface Area: 36.28 Å^2