2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C36H31BBr2F6N6O6 — CID 159296107

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 159296107) has the molecular formula C36H31BBr2F6N6O6 and a molecular weight of 928.29 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 159296107
• Molecular Formula: C36H31BBr2F6N6O6
• Molecular Weight: 928.29 g/mol
• Exact Mass: 926.07
• IUPAC Name: 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: CC1(C)OB(c2cc(Br)cc(C(F)(F)F)c2)OC1(C)C.COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(C(F)(F)F)c2)c2ncccc12
• InChI: InChI=1S/C15H9BrF3N3O2.C13H15BBrF3O2.C8H7N3O2/c1-24-14(23)12-11-3-2-4-20-13(11)22(21-12)10-6-8(15(17,18)19)5-9(16)7-10;1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3,(H,9,10,11)
• InChIKey: LASXZCQSMATRBG-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.29
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 159296107) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is CC1(C)OB(c2cc(Br)cc(C(F)(F)F)c2)OC1(C)C.COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(C(F)(F)F)c2)c2ncccc12.

What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is LASXZCQSMATRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O2.C13H15BBrF3O2.C8H7N3O2/c1-24-14(23)12-11-3-2-4-20-13(11)22(21-12)10-6-8(15(17,18)19)5-9(16)7-10;1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-7H,1H3;5-7H,1-4H3;2-4H,1H3,(H,9,10,11).

What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 928.29 g/mol, XLogP of 8.50, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 159296107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).