3-Trifluoromethyl-1H-pyrazole-4-boronic acid pinacol ester

• CAS: 1218790-40-9
• Catalog Number: ACM1218790409-1
• Category: Other
• Molecular Weight: 262.04g/mol
• Molecular Formula: C10H14BF3N2O2
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2)C(F)(F)F
• InChI: InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)6-5-15-16-7(6)10(12,13)14/h5H,1-4H3,(H,15,16)
• InChI Key: WHYPQJYBTNZKBY-UHFFFAOYSA-N
• Complexity: 320
• Covalently-Bonded Unit Count: 1
• Exact Mass: 262.110042g/mol
• Formal Charge: 0
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Heavy Atom Count: 18
• Monoisotopic Mass: 262.110042g/mol
• Rotatable Bond Count: 1

Synthetic Use

Downstream Synthesis Route 1

• 5305-59-9
• 1218790-40-9

• 1263400-56-1

Reference: [1]Current Patent Assignee: IRM LLC - WO2011/14515, 2011, A1
Location in patent: Page/Page column 116

Downstream Synthesis Route 2

• 1218790-40-9
• 1282518-61-9

• 1401304-23-1

Reference: [1]Current Patent Assignee: ROCHE HOLDING AG - US2012/245144, 2012, A1
Location in patent: Page/Page column 150

* For details of the synthesis route, please refer to the original source to ensure accuracy.