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

• ChemBase ID: 292916
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: CC1(C)OB(OC1(C)C)c1ccnn1c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnn1c1ccccc1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)13-10-11-17-18(13)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: TZYVCRRPWKPCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1238702-58-3
• PubChem SID: 180678447
• PubChem CID: 58072367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.798695
• LogD (pH = 7.4): 3.7986999
• Log P: 3.7987
• Molar Refractivity: 73.3281 cm^3
• Polarizability: 31.0971 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%