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

C14H13F3N4O4 — CID 162314006

IUPAC3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H12N4O2.C2HF3O2/c1-9-13-5-2-11(15-9)10-3-6-16(14-8-10)7-4-12(17)18;3-2(4,5)1(6)7/h2-3,5-6,8H,4,7H2,1H3;(H,6,7)
InChIKeyMMOFJALWBRDWJT-UHFFFAOYSA-N
MW358.28 g/mol
LogP-0.09
Rot. Bonds4

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

3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 162314006) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID162314006
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Name3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H12N4O2.C2HF3O2/c1-9-13-5-2-11(15-9)10-3-6-16(14-8-10)7-4-12(17)18;3-2(4,5)1(6)7/h2-3,5-6,8H,4,7H2,1H3;(H,6,7)
InChIKeyMMOFJALWBRDWJT-UHFFFAOYSA-N
XLogP-0.09
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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
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
4-Methyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 118746417
N-ethyl-N-methyl-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747242
3-Phenyl-5-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazine
CID 10040566

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 162314006) is 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is Cc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is MMOFJALWBRDWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2.C2HF3O2/c1-9-13-5-2-11(15-9)10-3-6-16(14-8-10)7-4-12(17)18;3-2(4,5)1(6)7/h2-3,5-6,8H,4,7H2,1H3;(H,6,7).
What are the key properties of 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 358.28 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 162314006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).