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

• ChemBase ID: 801881
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-7-6-8(13-12-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13)
• InChIKey: YJFDJTNGFPHWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• Synonyms: 3-METHYL-1H-PYRAZOLE-5-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• Acid pKa: 10.490065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3409615
• LogD (pH = 7.4): 2.340754
• Log P: 2.3411
• Molar Refractivity: 53.2453 cm^3
• Polarizability: 22.579794 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%