methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid

C14H14F3N4O5+ — CID 142529998

IUPACmethyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nccc(=O)[nH]2)cn1
InChIInChI=1S/C11H10N4O3.C3H3F3O2/c16-9-1-4-12-11(14-9)8-2-5-15(13-7-8)6-3-10(17)18;1-8-2(7)3(4,5)6/h1-2,4-5,7H,3,6H2,(H-,12,14,16,17,18);1H3/p+1
InChIKeyFLZVMKJHGQPBHE-UHFFFAOYSA-O
MW375.28 g/mol
LogP0.32
Rot. Bonds4

About methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid

methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 142529998) has the molecular formula C14H14F3N4O5+ and a molecular weight of 375.28 g/mol. Its IUPAC name is methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID142529998
Molecular FormulaC14H14F3N4O5+
Molecular Weight375.28 g/mol
Exact Mass375.09
IUPAC Namemethyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nccc(=O)[nH]2)cn1
InChIInChI=1S/C11H10N4O3.C3H3F3O2/c16-9-1-4-12-11(14-9)8-2-5-15(13-7-8)6-3-10(17)18;1-8-2(7)3(4,5)6/h1-2,4-5,7H,3,6H2,(H-,12,14,16,17,18);1H3/p+1
InChIKeyFLZVMKJHGQPBHE-UHFFFAOYSA-O
XLogP0.32
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
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-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154674568
(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate
CID 137499845
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159463538
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 155762382
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 160864555
methyl 2,2,2-trifluoroacetate;3-[4-(4-oxo-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyridin-1-ium-1-yl]propanoic acid
CID 156710956
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
methyl 2,2,2-trifluoroacetate;3-[4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)pyridin-1-ium-1-yl]propanoic acid
CID 156710983
3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139554984

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 142529998) is methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid is COC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nccc(=O)[nH]2)cn1.
What is the InChIKey of methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is FLZVMKJHGQPBHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N4O3.C3H3F3O2/c16-9-1-4-12-11(14-9)8-2-5-15(13-7-8)6-3-10(17)18;1-8-2(7)3(4,5)6/h1-2,4-5,7H,3,6H2,(H-,12,14,16,17,18);1H3/p+1.
What are the key properties of methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 375.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 142529998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).