ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate

C13H19N3O4 — CID 114396186

IUPACethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ncc(N(C)CC)cc1=O
InChIInChI=1S/C13H19N3O4/c1-4-15(3)10-6-12(18)16(14-8-10)9-11(17)7-13(19)20-5-2/h6,8H,4-5,7,9H2,1-3H3
InChIKeyIUMRCGGINFDVCK-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.22
Rot. Bonds7

About ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate

ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate (PubChem CID 114396186) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
PubChem CID114396186
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ncc(N(C)CC)cc1=O
InChIInChI=1S/C13H19N3O4/c1-4-15(3)10-6-12(18)16(14-8-10)9-11(17)7-13(19)20-5-2/h6,8H,4-5,7,9H2,1-3H3
InChIKeyIUMRCGGINFDVCK-UHFFFAOYSA-N
XLogP0.22
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 114397031
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114396212
4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
5-[ethyl(methyl)amino]-2-(4-hydroxybutyl)pyridazin-3-one
CID 114396533
2-amino-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanamide
CID 114394012
ethyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 77231410
2-(3-amino-2-ethoxypropyl)-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114393747
3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanethioamide
CID 114395814
5-[ethyl(methyl)amino]-2-(4-oxopentyl)pyridazin-3-one
CID 114396211
ethyl 6-[4-(dimethylamino)-6-oxopyridazin-1-yl]hexanoate
CID 114393840
2-(4-bromobutyl)-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114394326
2-[4-[2-aminoethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 103223387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate (CID 114396186) is ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)Cn1ncc(N(C)CC)cc1=O.
What is the InChIKey of ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
The InChIKey is IUMRCGGINFDVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-15(3)10-6-12(18)16(14-8-10)9-11(17)7-13(19)20-5-2/h6,8H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate?
ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate has a molecular weight of 281.31 g/mol, XLogP of 0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 114396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).