3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

C11H12F3N3O5 — CID 146572159

IUPAC3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCNC(=O)c1cc[n+](CCC(=O)O)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H11N3O3.C2HF3O2/c1-10-9(15)7-2-4-12(11-6-7)5-3-8(13)14;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);(H,6,7)
InChIKeySUPMQYYHUNRZHN-UHFFFAOYSA-N
MW323.23 g/mol
LogP-1.50
Rot. Bonds4

About 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 146572159) has the molecular formula C11H12F3N3O5 and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID146572159
Molecular FormulaC11H12F3N3O5
Molecular Weight323.23 g/mol
Exact Mass323.07
IUPAC Name3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCNC(=O)c1cc[n+](CCC(=O)O)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H11N3O3.C2HF3O2/c1-10-9(15)7-2-4-12(11-6-7)5-3-8(13)14;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);(H,6,7)
InChIKeySUPMQYYHUNRZHN-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 146572159) is 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is CNC(=O)c1cc[n+](CCC(=O)O)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is SUPMQYYHUNRZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3.C2HF3O2/c1-10-9(15)7-2-4-12(11-6-7)5-3-8(13)14;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 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic 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 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 146572159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).