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

• ChemBase ID: 288487
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: CC1(C)C(C)(C)OB(c2nn(c3ccccc3)cc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccn(n1)c1ccccc1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)13-10-11-18(17-13)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: UBYYGXCGPBWGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1002334-13-5
• MDL Number: MFCD16659786
• PubChem SID: 180674018
• PubChem CID: 70700444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5545983
• LogD (pH = 7.4): 4.5546
• Log P: 4.5546
• Molar Refractivity: 74.3883 cm^3
• Polarizability: 31.100752 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%