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

C24H26BF2IN6O2 — CID 157442227

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

3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 157442227) has the molecular formula C24H26BF2IN6O2 and a molecular weight of 606.22 g/mol. Its IUPAC name is 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

• Compound Name: 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• PubChem CID: 157442227
• Molecular Formula: C24H26BF2IN6O2
• Molecular Weight: 606.22 g/mol
• Exact Mass: 606.12
• IUPAC Name: 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• SMILES: Cc1nn(-c2cncc(F)c2)cc1B1OC(C)(C)C(C)(C)O1.Cc1nn(-c2cncc(F)c2)cc1I
• InChI: InChI=1S/C15H19BFN3O2.C9H7FIN3/c1-10-13(16-21-14(2,3)15(4,5)22-16)9-20(19-10)12-6-11(17)7-18-8-12;1-6-9(11)5-14(13-6)8-2-7(10)3-12-4-8/h6-9H,1-5H3;2-5H,1H3
• InChIKey: BRUOOGPRDYCCAO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.22
LogP ≤ 5	4.33
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-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The IUPAC name of 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 157442227) is 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

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

The canonical SMILES for 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is Cc1nn(-c2cncc(F)c2)cc1B1OC(C)(C)C(C)(C)O1.Cc1nn(-c2cncc(F)c2)cc1I.

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

The InChIKey is BRUOOGPRDYCCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFN3O2.C9H7FIN3/c1-10-13(16-21-14(2,3)15(4,5)22-16)9-20(19-10)12-6-11(17)7-18-8-12;1-6-9(11)5-14(13-6)8-2-7(10)3-12-4-8/h6-9H,1-5H3;2-5H,1H3.

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

3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 606.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-(4-iodo-3-methylpyrazol-1-yl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 157442227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).