1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate

C₁₁H₁₂F₃N₃O₅ — CID 154674191

About 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate

1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 154674191) has the molecular formula C₁₁H₁₂F₃N₃O₅ and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 154674191
• Molecular Formula: C₁₁H₁₂F₃N₃O₅
• Molecular Weight: 323.23 g/mol
• Exact Mass: 323.07
• IUPAC Name: 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: CNC(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C9H11N3O3.C2HF3O2/c1-10-8(13)3-5-12-4-2-7(6-11-12)9(14)15;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);(H,6,7)
• InChIKey: PGDZILHOLUFOAS-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.23
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate (CID 154674191) is 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate is CNC(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is PGDZILHOLUFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3.C2HF3O2/c1-10-8(13)3-5-12-4-2-7(6-11-12)9(14)15;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);(H,6,7).

What are the key properties of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate?

1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 323.23 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154674191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154674191 — identifiers, structure, computed properties (public domain)

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