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

• ChemBase ID: 801891
• Molecular Formular: C13H21BN2O4
• Molecular Mass: 280.12784
• Monoisotopic Mass: 280.15943756
• SMILES: CC1(C)OB(OC1(C)C)c1n(nc(c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nn(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H21BN2O4/c1-7-18-11(17)9-8-10(16(6)15-9)14-19-12(2,3)13(4,5)20-14/h8H,7H2,1-6H3
• InChIKey: PAWIGDVBKPYTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4062
• LogD (pH = 7.4): 2.4062
• Log P: 2.4062
• Molar Refractivity: 80.2717 cm^3
• Polarizability: 28.889687 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%