2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine

C24H28BBrN6O2 — CID 161475525

About 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine

2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine (PubChem CID 161475525) has the molecular formula C24H28BBrN6O2 and a molecular weight of 523.24 g/mol. Its IUPAC name is 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
• PubChem CID: 161475525
• Molecular Formula: C24H28BBrN6O2
• Molecular Weight: 523.24 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
• SMILES: Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccccn2)n1.Cn1cc(Br)c(-c2ccccn2)n1
• InChI: InChI=1S/C15H20BN3O2.C9H8BrN3/c1-14(2)15(3,4)21-16(20-14)11-10-19(5)18-13(11)12-8-6-7-9-17-12;1-13-6-7(10)9(12-13)8-4-2-3-5-11-8/h6-10H,1-5H3;2-6H,1H3
• InChIKey: WDQTUKDJKLGUMM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.24
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine?

The IUPAC name of 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine (CID 161475525) is 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine.

What is the SMILES notation for 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine?

The canonical SMILES for 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccccn2)n1.Cn1cc(Br)c(-c2ccccn2)n1.

What is the InChIKey of 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine?

The InChIKey is WDQTUKDJKLGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O2.C9H8BrN3/c1-14(2)15(3,4)21-16(20-14)11-10-19(5)18-13(11)12-8-6-7-9-17-12;1-13-6-7(10)9(12-13)8-4-2-3-5-11-8/h6-10H,1-5H3;2-6H,1H3.

What are the key properties of 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine?

2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine has a molecular weight of 523.24 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-1-methylpyrazol-3-yl)pyridine;2-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine is sourced from PubChem (CID 161475525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).