3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid

C12H10F3N4O2+ — CID 155762368

IUPAC3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ccnc(C(F)(F)F)n2)cn1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)11-16-4-1-9(18-11)8-2-5-19(17-7-8)6-3-10(20)21/h1-2,4-5,7H,3,6H2/p+1
InChIKeyYLINQPILWQBGGS-UHFFFAOYSA-O
MW299.23 g/mol
LogP1.32
Rot. Bonds4

About 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid

3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 155762368) has the molecular formula C12H10F3N4O2+ and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID155762368
Molecular FormulaC12H10F3N4O2+
Molecular Weight299.23 g/mol
Exact Mass299.08
IUPAC Name3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ccnc(C(F)(F)F)n2)cn1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)11-16-4-1-9(18-11)8-2-5-19(17-7-8)6-3-10(20)21/h1-2,4-5,7H,3,6H2/p+1
InChIKeyYLINQPILWQBGGS-UHFFFAOYSA-O
XLogP1.32
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic 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-[3-Methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid;hydrochloride
CID 6603642
1-[[[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 90446031
5-Methyl-3-phenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 42640810
3-(7-(4-Fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 25248719
2-[7-(4-Fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
CID 45600683
3-[7-(difluoromethyl)-5-(1-ethyl-1H-pyrazol-4-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
CID 45600698
[7-(Difluoromethyl)-5-(1-ethylpyrazol-4-YL)-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]acetic acid
CID 45602044
4-Pyridazin-4-ylpyrimidine
CID 134913021
3-[3-Methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid
CID 2367346
3-[3-Methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid chloride
CID 53312730
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
3-Phenyl-5-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazine
CID 10040566

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid (CID 155762368) is 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2ccnc(C(F)(F)F)n2)cn1.
What is the InChIKey of 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is YLINQPILWQBGGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9F3N4O2/c13-12(14,15)11-16-4-1-9(18-11)8-2-5-19(17-7-8)6-3-10(20)21/h1-2,4-5,7H,3,6H2/p+1.
What are the key properties of 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid?
3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 299.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 155762368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).