5-ethynyl-1-(oxan-4-yl)pyrazole

C₁₀H₁₂N₂O — CID 155821915

About 5-ethynyl-1-(oxan-4-yl)pyrazole

5-ethynyl-1-(oxan-4-yl)pyrazole (PubChem CID 155821915) has the molecular formula C₁₀H₁₂N₂O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-ethynyl-1-(oxan-4-yl)pyrazole.

Molecular Properties

• Compound Name: 5-ethynyl-1-(oxan-4-yl)pyrazole
• PubChem CID: 155821915
• Molecular Formula: C₁₀H₁₂N₂O
• Molecular Weight: 176.22 g/mol
• Exact Mass: 176.09
• IUPAC Name: 5-ethynyl-1-(oxan-4-yl)pyrazole
• SMILES: C#Cc1ccnn1C1CCOCC1
• InChI: InChI=1S/C10H12N2O/c1-2-9-3-6-11-12(9)10-4-7-13-8-5-10/h1,3,6,10H,4-5,7-8H2
• InChIKey: BBKLQXVCXDNLRX-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.22
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-(oxan-4-yl)pyrazole?

The IUPAC name of 5-ethynyl-1-(oxan-4-yl)pyrazole (CID 155821915) is 5-ethynyl-1-(oxan-4-yl)pyrazole.

What is the SMILES notation for 5-ethynyl-1-(oxan-4-yl)pyrazole?

The canonical SMILES for 5-ethynyl-1-(oxan-4-yl)pyrazole is C#Cc1ccnn1C1CCOCC1.

What is the InChIKey of 5-ethynyl-1-(oxan-4-yl)pyrazole?

The InChIKey is BBKLQXVCXDNLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-9-3-6-11-12(9)10-4-7-13-8-5-10/h1,3,6,10H,4-5,7-8H2.

What are the key properties of 5-ethynyl-1-(oxan-4-yl)pyrazole?

5-ethynyl-1-(oxan-4-yl)pyrazole has a molecular weight of 176.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 155821915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155821915 — identifiers, structure, computed properties (public domain)

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