1-methyl-3-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 294556
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: CC1(C)C(C)(C)OB(c2cn(C)nc2c2ccccc2)O1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)13-11-19(5)18-14(13)12-9-7-6-8-10-12/h6-11H,1-5H3
• InChIKey: NSSUPGLVAJXATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1002334-06-6
• MDL Number: MFCD16659793
• PubChem SID: 180680087
• PubChem CID: 60146084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2577662
• LogD (pH = 7.4): 4.2577996
• Log P: 4.2578
• Molar Refractivity: 89.3807 cm^3
• Polarizability: 33.55797 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%