3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine

C₅₆H₄₇BF₅N₁₅O₂ — CID 157087143

About 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine

3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine (PubChem CID 157087143) has the molecular formula C₅₆H₄₇BF₅N₁₅O₂ and a molecular weight of 1067.90 g/mol. Its IUPAC name is 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
• PubChem CID: 157087143
• Molecular Formula: C₅₆H₄₇BF₅N₁₅O₂
• Molecular Weight: 1067.90 g/mol
• Exact Mass: 1067.41
• IUPAC Name: 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
• SMILES: CC1(C)OB(c2nn(Cc3ccccc3F)c3ncccc23)OC1(C)C.Fc1ccccc1Cn1nc(-c2nc(F)n(Cc3ccccc3)n2)c2cccnc21.Fc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)n[nH]1
• InChI: InChI=1S/C22H16F2N6.C19H21BFN3O2.C15H10F2N6/c23-18-11-5-4-9-16(18)14-29-21-17(10-6-12-25-21)19(27-29)20-26-22(24)30(28-20)13-15-7-2-1-3-8-15;1-18(2)19(3,4)26-20(25-18)16-14-9-7-11-22-17(14)24(23-16)12-13-8-5-6-10-15(13)21;16-11-6-2-1-4-9(11)8-23-14-10(5-3-7-18-14)12(22-23)13-19-15(17)21-20-13/h1-12H,13-14H2;5-11H,12H2,1-4H3;1-7H,8H2,(H,19,20,21)
• InChIKey: AEFJOXIRFYSYDI-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 182.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.90
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine?

The IUPAC name of 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine (CID 157087143) is 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine?

The canonical SMILES for 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine is CC1(C)OB(c2nn(Cc3ccccc3F)c3ncccc23)OC1(C)C.Fc1ccccc1Cn1nc(-c2nc(F)n(Cc3ccccc3)n2)c2cccnc21.Fc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)n[nH]1.

What is the InChIKey of 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine?

The InChIKey is AEFJOXIRFYSYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6.C19H21BFN3O2.C15H10F2N6/c23-18-11-5-4-9-16(18)14-29-21-17(10-6-12-25-21)19(27-29)20-26-22(24)30(28-20)13-15-7-2-1-3-8-15;1-18(2)19(3,4)26-20(25-18)16-14-9-7-11-22-17(14)24(23-16)12-13-8-5-6-10-15(13)21;16-11-6-2-1-4-9(11)8-23-14-10(5-3-7-18-14)12(22-23)13-19-15(17)21-20-13/h1-12H,13-14H2;5-11H,12H2,1-4H3;1-7H,8H2,(H,19,20,21).

What are the key properties of 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine?

3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine has a molecular weight of 1067.90 g/mol, XLogP of 9.53, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-5-fluoro-1,2,4-triazol-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(5-fluoro-1H-1,2,4-triazol-3-yl)pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 157087143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157087143 — identifiers, structure, computed properties (public domain)

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