Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate

C₁₆H₁₁BrF₂N₂O₂ — CID 90286322

About Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate

Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 90286322) has the molecular formula C₁₆H₁₁BrF₂N₂O₂ and a molecular weight of 381.18 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
• PubChem CID: 90286322
• Molecular Formula: C₁₆H₁₁BrF₂N₂O₂
• Molecular Weight: 381.18 g/mol
• Exact Mass: 380.00
• IUPAC Name: ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cc(F)c(Br)cc2F)nn2ccccc12
• InChI: InChI=1S/C16H11BrF2N2O2/c1-2-23-16(22)14-13-5-3-4-6-21(13)20-15(14)9-7-12(19)10(17)8-11(9)18/h3-8H,2H2,1H3
• InChIKey: KXHIVPAQKNTCJK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.18
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate?

The IUPAC name of Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate (CID 90286322) is ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate.

What is the SMILES notation for Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate?

The canonical SMILES for Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2cc(F)c(Br)cc2F)nn2ccccc12.

What is the InChIKey of Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate?

The InChIKey is KXHIVPAQKNTCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O2/c1-2-23-16(22)14-13-5-3-4-6-21(13)20-15(14)9-7-12(19)10(17)8-11(9)18/h3-8H,2H2,1H3.

What are the key properties of Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate?

Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 381.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(4-bromo-2,5-difluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 90286322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90286322 — identifiers, structure, computed properties (public domain)

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