ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate

C11H13ClF3N3O3 — CID 114435730

IUPACethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
SMILESCCOC(=O)C(C)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H13ClF3N3O3/c1-3-21-10(20)6(2)17-7-4-16-18(5-11(13,14)15)9(19)8(7)12/h4,6,17H,3,5H2,1-2H3
InChIKeyLOYFMRIGJYMFOO-UHFFFAOYSA-N
MW327.69 g/mol
LogP1.82
Rot. Bonds5

About ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate

ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate (PubChem CID 114435730) has the molecular formula C11H13ClF3N3O3 and a molecular weight of 327.69 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
PubChem CID114435730
Molecular FormulaC11H13ClF3N3O3
Molecular Weight327.69 g/mol
Exact Mass327.06
IUPAC Nameethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
SMILESCCOC(=O)C(C)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H13ClF3N3O3/c1-3-21-10(20)6(2)17-7-4-16-18(5-11(13,14)15)9(19)8(7)12/h4,6,17H,3,5H2,1-2H3
InChIKeyLOYFMRIGJYMFOO-UHFFFAOYSA-N
XLogP1.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
The IUPAC name of ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate (CID 114435730) is ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate is CCOC(=O)C(C)Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
The InChIKey is LOYFMRIGJYMFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O3/c1-3-21-10(20)6(2)17-7-4-16-18(5-11(13,14)15)9(19)8(7)12/h4,6,17H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate has a molecular weight of 327.69 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate is sourced from PubChem (CID 114435730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).