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

• ChemBase ID: 309599
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: c1(B2OCC(CO2)(C)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-4-7-14-10(5-6-13-14)12-15-8-11(2,3)9-16-12/h5-6H,4,7-9H2,1-3H3
• InChIKey: FFTMJZDZNIVUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propyl-1H-pyrazole
• IUPAC Traditional name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propylpyrazole
• Synonyms: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propyl-1H-pyrazole

Database IDs

• MDL Number: MFCD19982720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1054883
• LogD (pH = 7.4): 3.1054997
• Log P: 3.1055
• Molar Refractivity: 68.6531 cm^3
• Polarizability: 24.418747 Å^3
• Polar Surface Area: 36.28 Å^2