ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate

C11H16BrN3O3 — CID 114436700

IUPACethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1cnn(CC)c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-3-15-11(17)10(12)8(7-14-15)13-6-5-9(16)18-4-2/h7,13H,3-6H2,1-2H3
InChIKeyLHBARWDBJNCJAJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.39
Rot. Bonds6

About ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate

ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate (PubChem CID 114436700) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
PubChem CID114436700
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1cnn(CC)c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-3-15-11(17)10(12)8(7-14-15)13-6-5-9(16)18-4-2/h7,13H,3-6H2,1-2H3
InChIKeyLHBARWDBJNCJAJ-UHFFFAOYSA-N
XLogP1.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
4-bromo-2-ethyl-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437451
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
CID 114248240
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-ethylpyridazin-3-one
CID 114436162
4-bromo-2-ethyl-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442599
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate (CID 114436700) is ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate is CCOC(=O)CCNc1cnn(CC)c(=O)c1Br.
What is the InChIKey of ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate?
The InChIKey is LHBARWDBJNCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-3-15-11(17)10(12)8(7-14-15)13-6-5-9(16)18-4-2/h7,13H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate?
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate has a molecular weight of 318.17 g/mol, XLogP of 1.39, 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-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate is sourced from PubChem (CID 114436700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).