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

C12H15F3N3O5+ — CID 163979623

IUPAC3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1cc[n+](CCC(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N3O3.C2HF3O2/c1-2-11-10(16)8-3-5-13(12-7-8)6-4-9(14)15;3-2(4,5)1(6)7/h3,5,7H,2,4,6H2,1H3,(H-,11,14,15,16);(H,6,7)/p+1
InChIKeySZUCACVOFXNGKI-UHFFFAOYSA-O
MW338.26 g/mol
LogP0.23
Rot. Bonds5

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

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 163979623) has the molecular formula C12H15F3N3O5+ and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID163979623
Molecular FormulaC12H15F3N3O5+
Molecular Weight338.26 g/mol
Exact Mass338.10
IUPAC Name3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1cc[n+](CCC(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N3O3.C2HF3O2/c1-2-11-10(16)8-3-5-13(12-7-8)6-4-9(14)15;3-2(4,5)1(6)7/h3,5,7H,2,4,6H2,1H3,(H-,11,14,15,16);(H,6,7)/p+1
InChIKeySZUCACVOFXNGKI-UHFFFAOYSA-O
XLogP0.23
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163763229
3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163824841
3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
CID 163568837
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
CID 147982171
3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146615835
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 163729329
3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163685190
2-amino-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146572031
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 160864555

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 163979623) is 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is CCNC(=O)c1cc[n+](CCC(=O)O)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SZUCACVOFXNGKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O3.C2HF3O2/c1-2-11-10(16)8-3-5-13(12-7-8)6-4-9(14)15;3-2(4,5)1(6)7/h3,5,7H,2,4,6H2,1H3,(H-,11,14,15,16);(H,6,7)/p+1.
What are the key properties of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 338.26 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163979623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).