ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate

C11H13BrF3N3O3 — CID 114436684

IUPACethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H13BrF3N3O3/c1-2-21-8(19)3-4-16-7-5-17-18(6-11(13,14)15)10(20)9(7)12/h5,16H,2-4,6H2,1H3
InChIKeyGJKPGVQMXCMWOM-UHFFFAOYSA-N
MW372.14 g/mol
LogP1.93
Rot. Bonds6

About ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate

ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate (PubChem CID 114436684) has the molecular formula C11H13BrF3N3O3 and a molecular weight of 372.14 g/mol. Its IUPAC name is ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
PubChem CID114436684
Molecular FormulaC11H13BrF3N3O3
Molecular Weight372.14 g/mol
Exact Mass371.01
IUPAC Nameethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H13BrF3N3O3/c1-2-21-8(19)3-4-16-7-5-17-18(6-11(13,14)15)10(20)9(7)12/h5,16H,2-4,6H2,1H3
InChIKeyGJKPGVQMXCMWOM-UHFFFAOYSA-N
XLogP1.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435018

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate (CID 114436684) is ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate is CCOC(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
The InChIKey is GJKPGVQMXCMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O3/c1-2-21-8(19)3-4-16-7-5-17-18(6-11(13,14)15)10(20)9(7)12/h5,16H,2-4,6H2,1H3.
What are the key properties of ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate?
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate has a molecular weight of 372.14 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate is sourced from PubChem (CID 114436684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).