5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole

C₂₂H₁₃F₂N₃ — CID 156734027

About 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole

5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole (PubChem CID 156734027) has the molecular formula C₂₂H₁₃F₂N₃ and a molecular weight of 357.36 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole.

Molecular Properties

• Compound Name: 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
• PubChem CID: 156734027
• Molecular Formula: C₂₂H₁₃F₂N₃
• Molecular Weight: 357.36 g/mol
• Exact Mass: 357.11
• IUPAC Name: 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
• SMILES: Fc1cc(F)cc(C#Cc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
• InChI: InChI=1S/C22H13F2N3/c23-17-11-16(12-18(24)14-17)5-4-15-6-8-21-20(13-15)22(27-26-21)9-7-19-3-1-2-10-25-19/h1-3,6-14H,(H,26,27)/b9-7+
• InChIKey: KXOYWUKGLGKNBA-VQHVLOKHSA-N
• XLogP: 4.81
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.36
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?

The IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole (CID 156734027) is 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole.

What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?

The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole is Fc1cc(F)cc(C#Cc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1.

What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?

The InChIKey is KXOYWUKGLGKNBA-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H13F2N3/c23-17-11-16(12-18(24)14-17)5-4-15-6-8-21-20(13-15)22(27-26-21)9-7-19-3-1-2-10-25-19/h1-3,6-14H,(H,26,27)/b9-7+.

What are the key properties of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?

5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole has a molecular weight of 357.36 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole is sourced from PubChem (CID 156734027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156734027 — identifiers, structure, computed properties (public domain)

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