3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine

C27H40B2N5O4+ — CID 123311891

About 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine (PubChem CID 123311891) has the molecular formula C27H40B2N5O4+ and a molecular weight of 520.27 g/mol. Its IUPAC name is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine.

Molecular Properties

• Compound Name: 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine
• PubChem CID: 123311891
• Molecular Formula: C27H40B2N5O4+
• Molecular Weight: 520.27 g/mol
• Exact Mass: 520.33
• IUPAC Name: 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine
• SMILES: CC(C)n1cc(B2OC(C)(C)C(C)(Cn3cc(B4OC(C)(C)C(C)(C)O4)c[n+]3Cc3cccnc3)O2)cn1
• InChI: InChI=1S/C27H40B2N5O4/c1-20(2)34-18-22(14-31-34)28-37-26(7,8)27(9,38-28)19-33-17-23(29-35-24(3,4)25(5,6)36-29)16-32(33)15-21-11-10-12-30-13-21/h10-14,16-18,20H,15,19H2,1-9H3/q+1
• InChIKey: AUJLDZUFRPYDLC-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 76.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.27
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine?

The IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine (CID 123311891) is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine.

What is the SMILES notation for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine?

The canonical SMILES for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine is CC(C)n1cc(B2OC(C)(C)C(C)(Cn3cc(B4OC(C)(C)C(C)(C)O4)c[n+]3Cc3cccnc3)O2)cn1.

What is the InChIKey of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine?

The InChIKey is AUJLDZUFRPYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40B2N5O4/c1-20(2)34-18-22(14-31-34)28-37-26(7,8)27(9,38-28)19-33-17-23(29-35-24(3,4)25(5,6)36-29)16-32(33)15-21-11-10-12-30-13-21/h10-14,16-18,20H,15,19H2,1-9H3/q+1.

What are the key properties of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine?

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine has a molecular weight of 520.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine is sourced from PubChem (CID 123311891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).