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

• ChemBase ID: 801884
• Molecular Formular: C12H21BN2O2
• Molecular Mass: 236.11834
• Monoisotopic Mass: 236.16960832
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H21BN2O2/c1-8(2)9-7-10(15-14-9)13-16-11(3,4)12(5,6)17-13/h7-8H,1-6H3,(H,14,15)
• InChIKey: QFNLYJVBRGUYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.365604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.531612
• LogD (pH = 7.4): 3.5312405
• Log P: 3.5317
• Molar Refractivity: 62.4467 cm^3
• Polarizability: 26.259293 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%