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

• ChemBase ID: 284880
• Molecular Formular: C17H20BF3N2O2
• Molecular Mass: 352.1591096
• Monoisotopic Mass: 352.15699295
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(Cn2nc(C(F)(F)F)cc2)cc1
• Canonical SMILES: FC(c1ccn(n1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C17H20BF3N2O2/c1-15(2)16(3,4)25-18(24-15)13-7-5-12(6-8-13)11-23-10-9-14(22-23)17(19,20)21/h5-10H,11H2,1-4H3
• InChIKey: VXFROXLOVQLZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602469
• PubChem SID: 180670411
• PubChem CID: 73994647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.232799
• LogD (pH = 7.4): 5.2328
• Log P: 5.2328
• Molar Refractivity: 94.8308 cm^3
• Polarizability: 33.209713 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.788

Product Information

• Purity: 95%