1,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 88380
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: n1(ncc(c1C)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: Cn1ncc(c1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-8-9(7-13-14(8)6)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
• InChIKey: ZLIQCQOFVHSHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1,5-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester; 1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 1036991-40-8
• MDL Number: MFCD09864189
• PubChem SID: 162075340
• PubChem CID: 42647313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.188689
• LogD (pH = 7.4): 2.1887987
• Log P: 2.1888
• Molar Refractivity: 69.7662 cm^3
• Polarizability: 24.340153 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%