2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C36H42BBrCl3N9O2 — CID 160699825

About 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160699825) has the molecular formula C36H42BBrCl3N9O2 and a molecular weight of 829.87 g/mol. Its IUPAC name is 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160699825
• Molecular Formula: C36H42BBrCl3N9O2
• Molecular Weight: 829.87 g/mol
• Exact Mass: 827.18
• IUPAC Name: 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cc1c(Cl)ccnc1-c1ccn(C)n1.Cc1c(Cl)ccnc1-c1ccn(C)n1.Cc1c(Cl)ccnc1Br.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1
• InChI: InChI=1S/C10H17BN2O2.2C10H10ClN3.C6H5BrClN/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;2*1-7-8(11)3-5-12-10(7)9-4-6-14(2)13-9;1-4-5(8)2-3-9-6(4)7/h6-7H,1-5H3;2*3-6H,1-2H3;2-3H,1H3
• InChIKey: RQLYGVPINIPUIY-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 110.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.87
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160699825) is 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1c(Cl)ccnc1-c1ccn(C)n1.Cc1c(Cl)ccnc1-c1ccn(C)n1.Cc1c(Cl)ccnc1Br.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.

What is the InChIKey of 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is RQLYGVPINIPUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2.2C10H10ClN3.C6H5BrClN/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;2*1-7-8(11)3-5-12-10(7)9-4-6-14(2)13-9;1-4-5(8)2-3-9-6(4)7/h6-7H,1-5H3;2*3-6H,1-2H3;2-3H,1H3.

What are the key properties of 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 829.87 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160699825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).