4-piperazin-1-ylpent-3-en-2-one

C₉H₁₆N₂O — CID 123812125

About 4-piperazin-1-ylpent-3-en-2-one

4-piperazin-1-ylpent-3-en-2-one (PubChem CID 123812125) has the molecular formula C₉H₁₆N₂O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-piperazin-1-ylpent-3-en-2-one.

Molecular Properties

• Compound Name: 4-piperazin-1-ylpent-3-en-2-one
• PubChem CID: 123812125
• Molecular Formula: C₉H₁₆N₂O
• Molecular Weight: 168.24 g/mol
• Exact Mass: 168.13
• IUPAC Name: 4-piperazin-1-ylpent-3-en-2-one
• SMILES: CC(=O)C=C(C)N1CCNCC1
• InChI: InChI=1S/C9H16N2O/c1-8(7-9(2)12)11-5-3-10-4-6-11/h7,10H,3-6H2,1-2H3
• InChIKey: KGJPEXXZSCSQFC-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	168.24
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-ylpent-3-en-2-one?

The IUPAC name of 4-piperazin-1-ylpent-3-en-2-one (CID 123812125) is 4-piperazin-1-ylpent-3-en-2-one.

What is the SMILES notation for 4-piperazin-1-ylpent-3-en-2-one?

The canonical SMILES for 4-piperazin-1-ylpent-3-en-2-one is CC(=O)C=C(C)N1CCNCC1.

What is the InChIKey of 4-piperazin-1-ylpent-3-en-2-one?

The InChIKey is KGJPEXXZSCSQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(7-9(2)12)11-5-3-10-4-6-11/h7,10H,3-6H2,1-2H3.

What are the key properties of 4-piperazin-1-ylpent-3-en-2-one?

4-piperazin-1-ylpent-3-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-piperazin-1-ylpent-3-en-2-one is sourced from PubChem (CID 123812125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123812125 — identifiers, structure, computed properties (public domain)

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