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

C22H24BIN6O2 — CID 161465810

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

3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 161465810) has the molecular formula C22H24BIN6O2 and a molecular weight of 542.19 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

• Compound Name: 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• PubChem CID: 161465810
• Molecular Formula: C22H24BIN6O2
• Molecular Weight: 542.19 g/mol
• Exact Mass: 542.11
• IUPAC Name: 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• SMILES: CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Ic1cnn(-c2cccnc2)c1
• InChI: InChI=1S/C14H18BN3O2.C8H6IN3/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8/h5-10H,1-4H3;1-6H
• InChIKey: WCKMOFFSFCFCGZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.19
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 161465810) is 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

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

The canonical SMILES for 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Ic1cnn(-c2cccnc2)c1.

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

The InChIKey is WCKMOFFSFCFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2.C8H6IN3/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8/h5-10H,1-4H3;1-6H.

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

3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 542.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 161465810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).