(2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate

C15H14F3N4O3+ — CID 137499954

IUPAC(2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate
SMILESCC(C)(CC(=O)OC(=O)C(F)(F)F)[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C15H14F3N4O3/c1-14(2,8-11(23)25-13(24)15(16,17)18)22-7-4-10(9-21-22)12-19-5-3-6-20-12/h3-7,9H,8H2,1-2H3/q+1
InChIKeyWZAARHFGQQSECB-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.58
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate

(2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate (PubChem CID 137499954) has the molecular formula C15H14F3N4O3+ and a molecular weight of 355.30 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate
PubChem CID137499954
Molecular FormulaC15H14F3N4O3+
Molecular Weight355.30 g/mol
Exact Mass355.10
IUPAC Name(2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate
SMILESCC(C)(CC(=O)OC(=O)C(F)(F)F)[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C15H14F3N4O3/c1-14(2,8-11(23)25-13(24)15(16,17)18)22-7-4-10(9-21-22)12-19-5-3-6-20-12/h3-7,9H,8H2,1-2H3/q+1
InChIKeyWZAARHFGQQSECB-UHFFFAOYSA-N
XLogP1.58
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate (CID 137499954) is (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate is CC(C)(CC(=O)OC(=O)C(F)(F)F)[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate?
The InChIKey is WZAARHFGQQSECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N4O3/c1-14(2,8-11(23)25-13(24)15(16,17)18)22-7-4-10(9-21-22)12-19-5-3-6-20-12/h3-7,9H,8H2,1-2H3/q+1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate?
(2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate has a molecular weight of 355.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-methyl-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)butanoate is sourced from PubChem (CID 137499954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).