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

• ChemBase ID: 290102
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: CC1(C)C(C)(C)OB(c2ccnn2CC)O1
• Canonical SMILES: CCn1nccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-6-14-9(7-8-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3
• InChIKey: PKJCXHILXIEALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-ETHYLPYRAZOLE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1007110-53-3
• PubChem SID: 180675633
• PubChem CID: 53217252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4594884
• LogD (pH = 7.4): 2.4594998
• Log P: 2.4595
• Molar Refractivity: 68.6184 cm^3
• Polarizability: 24.41872 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%