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

• ChemBase ID: 799272
• Molecular Formular: C13H23BN2O2
• Molecular Mass: 250.14492
• Monoisotopic Mass: 250.18525839
• SMILES: n1(nc(c(c1C)B1OC(C(O1)(C)C)(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H23BN2O2/c1-8-16-10(3)11(9(2)15-16)14-17-12(4,5)13(6,7)18-14/h8H2,1-7H3
• InChIKey: WCVMGDHLFGKAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1082503-79-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7010295
• LogD (pH = 7.4): 2.701889
• Log P: 2.7019
• Molar Refractivity: 79.1063 cm^3
• Polarizability: 27.94123 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%