3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane

C39H32BBrF2N8O2 — CID 161483188

About 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane

3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane (PubChem CID 161483188) has the molecular formula C39H32BBrF2N8O2 and a molecular weight of 773.45 g/mol. Its IUPAC name is 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane.

Molecular Properties

• Compound Name: 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane
• PubChem CID: 161483188
• Molecular Formula: C39H32BBrF2N8O2
• Molecular Weight: 773.45 g/mol
• Exact Mass: 772.19
• IUPAC Name: 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane
• SMILES: Brc1cncc(-n2cccn2)c1.C.Fc1ccccc1-c1cc(-c2cncc(-n3cccn3)c2)ccn1.OB(O)c1ccnc(-c2ccccc2F)c1
• InChI: InChI=1S/C19H13FN4.C11H9BFNO2.C8H6BrN3.CH4/c20-18-5-2-1-4-17(18)19-11-14(6-8-22-19)15-10-16(13-21-12-15)24-9-3-7-23-24;13-10-4-2-1-3-9(10)11-7-8(12(15)16)5-6-14-11;9-7-4-8(6-10-5-7)12-3-1-2-11-12;/h1-13H;1-7,15-16H;1-6H;1H4
• InChIKey: WEQBBGSDASJTBT-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.45
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane?

The IUPAC name of 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane (CID 161483188) is 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane.

What is the SMILES notation for 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane?

The canonical SMILES for 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane is Brc1cncc(-n2cccn2)c1.C.Fc1ccccc1-c1cc(-c2cncc(-n3cccn3)c2)ccn1.OB(O)c1ccnc(-c2ccccc2F)c1.

What is the InChIKey of 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane?

The InChIKey is WEQBBGSDASJTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4.C11H9BFNO2.C8H6BrN3.CH4/c20-18-5-2-1-4-17(18)19-11-14(6-8-22-19)15-10-16(13-21-12-15)24-9-3-7-23-24;13-10-4-2-1-3-9(10)11-7-8(12(15)16)5-6-14-11;9-7-4-8(6-10-5-7)12-3-1-2-11-12;/h1-13H;1-7,15-16H;1-6H;1H4.

What are the key properties of 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane?

3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane has a molecular weight of 773.45 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid;methane is sourced from PubChem (CID 161483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).