2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid

C14H10F6N4O4 — CID 159289886

IUPAC2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ncc(C(F)(F)F)cn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H9F3N4O2.C2HF3O2/c13-12(14,15)9-6-16-11(17-7-9)8-1-3-19(18-5-8)4-2-10(20)21;3-2(4,5)1(6)7/h1,3,5-7H,2,4H2;(H,6,7)
InChIKeyQSXDDGYEQLFUCQ-UHFFFAOYSA-N
MW412.25 g/mol
LogP0.62
Rot. Bonds4

About 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid

2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 159289886) has the molecular formula C14H10F6N4O4 and a molecular weight of 412.25 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID159289886
Molecular FormulaC14H10F6N4O4
Molecular Weight412.25 g/mol
Exact Mass412.06
IUPAC Name2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ncc(C(F)(F)F)cn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H9F3N4O2.C2HF3O2/c13-12(14,15)9-6-16-11(17-7-9)8-1-3-19(18-5-8)4-2-10(20)21;3-2(4,5)1(6)7/h1,3,5-7H,2,4H2;(H,6,7)
InChIKeyQSXDDGYEQLFUCQ-UHFFFAOYSA-N
XLogP0.62
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 50.62
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-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
CID 161344634
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
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CID 154673322
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159463538
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139554984
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 160864555
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
CID 164961157
3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163685190

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid (CID 159289886) is 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2ncc(C(F)(F)F)cn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is QSXDDGYEQLFUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2.C2HF3O2/c13-12(14,15)9-6-16-11(17-7-9)8-1-3-19(18-5-8)4-2-10(20)21;3-2(4,5)1(6)7/h1,3,5-7H,2,4H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid?
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 412.25 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 159289886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).