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

C11H12F3N3O5 — CID 154674191

IUPAC1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
SMILESCNC(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F
InChIInChI=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)
InChIKeyPGDZILHOLUFOAS-UHFFFAOYSA-N
MW323.23 g/mol
LogP-1.50
Rot. Bonds4

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 Name1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID154674191
Molecular FormulaC11H12F3N3O5
Molecular Weight323.23 g/mol
Exact Mass323.07
IUPAC Name1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
SMILESCNC(=O)CC[n+]1ccc(C(=O)O)cn1.O=C([O-])C(F)(F)F
InChIInChI=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)
InChIKeyPGDZILHOLUFOAS-UHFFFAOYSA-N
XLogP-1.50
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).