3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate

C14H14F3N3O5 — CID 161216373

IUPAC3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CC(=O)O)[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N3O3.C2HF3O2/c1-12(2,7-10(16)17)15-5-3-9(8-14-15)11-13-4-6-18-11;3-2(4,5)1(6)7/h3-6,8H,7H2,1-2H3;(H,6,7)
InChIKeyKLLOQJRJHSKFEK-UHFFFAOYSA-N
MW361.28 g/mol
LogP0.53
Rot. Bonds4

About 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate

3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate (PubChem CID 161216373) has the molecular formula C14H14F3N3O5 and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate
PubChem CID161216373
Molecular FormulaC14H14F3N3O5
Molecular Weight361.28 g/mol
Exact Mass361.09
IUPAC Name3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(CC(=O)O)[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N3O3.C2HF3O2/c1-12(2,7-10(16)17)15-5-3-9(8-14-15)11-13-4-6-18-11;3-2(4,5)1(6)7/h3-6,8H,7H2,1-2H3;(H,6,7)
InChIKeyKLLOQJRJHSKFEK-UHFFFAOYSA-N
XLogP0.53
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.53
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-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate (CID 161216373) is 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate is CC(C)(CC(=O)O)[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is KLLOQJRJHSKFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C2HF3O2/c1-12(2,7-10(16)17)15-5-3-9(8-14-15)11-13-4-6-18-11;3-2(4,5)1(6)7/h3-6,8H,7H2,1-2H3;(H,6,7).
What are the key properties of 3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate?
3-methyl-3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 361.28 g/mol, XLogP of 0.53, 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-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 161216373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).