2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine

C30H41B2BrN6O4 — CID 158907001

About 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine

2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (PubChem CID 158907001) has the molecular formula C30H41B2BrN6O4 and a molecular weight of 651.22 g/mol. Its IUPAC name is 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

• Compound Name: 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
• PubChem CID: 158907001
• Molecular Formula: C30H41B2BrN6O4
• Molecular Weight: 651.22 g/mol
• Exact Mass: 650.26
• IUPAC Name: 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
• SMILES: BrCc1ccccn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(Cc3ccccn3)c2)OC1(C)C
• InChI: InChI=1S/C15H20BN3O2.C9H15BN2O2.C6H6BrN/c1-14(2)15(3,4)21-16(20-14)12-9-18-19(10-12)11-13-7-5-6-8-17-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;7-5-6-3-1-2-4-8-6/h5-10H,11H2,1-4H3;5-6H,1-4H3,(H,11,12);1-4H,5H2
• InChIKey: JGDYYHQVUXUAEK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.22
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (CID 158907001) is 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.

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

The canonical SMILES for 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is BrCc1ccccn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(Cc3ccccn3)c2)OC1(C)C.

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

The InChIKey is JGDYYHQVUXUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O2.C9H15BN2O2.C6H6BrN/c1-14(2)15(3,4)21-16(20-14)12-9-18-19(10-12)11-13-7-5-6-8-17-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;7-5-6-3-1-2-4-8-6/h5-10H,11H2,1-4H3;5-6H,1-4H3,(H,11,12);1-4H,5H2.

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

2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine has a molecular weight of 651.22 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 158907001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).