1-{[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole

• ChemBase ID: 237890
• Molecular Formular: C16H20BFN2O2
• Molecular Mass: 302.1516032
• Monoisotopic Mass: 302.16018651
• SMILES: B1(c2c(ccc(c2)Cn2nccc2)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Fc1ccc(cc1B1OC(C(O1)(C)C)(C)C)Cn1cccn1
• InChI: InChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-12(6-7-14(13)18)11-20-9-5-8-19-20/h5-10H,11H2,1-4H3
• InChIKey: UBOWOPWZMCKBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1-{[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrazole
• Synonyms: 1-{[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole

Database IDs

• MDL Number: MFCD22375298
• PubChem SID: 164293800
• PubChem CID: 71756039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0902767
• LogD (pH = 7.4): 4.0903983
• Log P: 4.0904
• Molar Refractivity: 89.4455 cm^3
• Polarizability: 31.821663 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.886

Product Information

• Purity: 95%