(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate

C13H9ClF3N4O4+ — CID 137499845

IUPAC(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate
SMILESO=C(CC[n+]1ccc(-c2ncc(Cl)c(=O)[nH]2)cn1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H8ClF3N4O4/c14-8-6-18-10(20-11(8)23)7-1-3-21(19-5-7)4-2-9(22)25-12(24)13(15,16)17/h1,3,5-6H,2,4H2/p+1
InChIKeyKXLDYCRSAMGBJE-UHFFFAOYSA-O
MW377.69 g/mol
LogP0.80
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate (PubChem CID 137499845) has the molecular formula C13H9ClF3N4O4+ and a molecular weight of 377.69 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate
PubChem CID137499845
Molecular FormulaC13H9ClF3N4O4+
Molecular Weight377.69 g/mol
Exact Mass377.03
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate
SMILESO=C(CC[n+]1ccc(-c2ncc(Cl)c(=O)[nH]2)cn1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H8ClF3N4O4/c14-8-6-18-10(20-11(8)23)7-1-3-21(19-5-7)4-2-9(22)25-12(24)13(15,16)17/h1,3,5-6H,2,4H2/p+1
InChIKeyKXLDYCRSAMGBJE-UHFFFAOYSA-O
XLogP0.80
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.69
LogP ≤ 50.80
H-Bond Donors ≤ 51
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-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate (CID 137499845) is (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate is O=C(CC[n+]1ccc(-c2ncc(Cl)c(=O)[nH]2)cn1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate?
The InChIKey is KXLDYCRSAMGBJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H8ClF3N4O4/c14-8-6-18-10(20-11(8)23)7-1-3-21(19-5-7)4-2-9(22)25-12(24)13(15,16)17/h1,3,5-6H,2,4H2/p+1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate?
(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate has a molecular weight of 377.69 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate is sourced from PubChem (CID 137499845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).