3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate

C15H15F3N4O4 — CID 137499952

IUPAC3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CC(=O)O)[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H14N4O2.C2HF3O2/c1-13(2,8-11(18)19)17-7-4-10(9-16-17)12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3;(H,6,7)
InChIKeyYAZKFDNCLXGFGA-UHFFFAOYSA-N
MW372.30 g/mol
LogP0.33
Rot. Bonds4

About 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate

3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate (PubChem CID 137499952) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate
PubChem CID137499952
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CC(=O)O)[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H14N4O2.C2HF3O2/c1-13(2,8-11(18)19)17-7-4-10(9-16-17)12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3;(H,6,7)
InChIKeyYAZKFDNCLXGFGA-UHFFFAOYSA-N
XLogP0.33
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 50.33
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate (CID 137499952) is 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate is CC(C)(CC(=O)O)[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is YAZKFDNCLXGFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.C2HF3O2/c1-13(2,8-11(18)19)17-7-4-10(9-16-17)12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3;(H,6,7).
What are the key properties of 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate?
3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 372.30 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 137499952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).