[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C19H20N4O6 — CID 27427785

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C19H20N4O6/c1-2-10-20-19(27)21-16(24)13-29-18(26)15-8-9-17(25)23(22-15)11-12-28-14-6-4-3-5-7-14/h2-9H,1,10-13H2,(H2,20,21,24,27)
InChIKeyXJBWBHQSLBEUEH-UHFFFAOYSA-N
MW400.39 g/mol
LogP0.49
Rot. Bonds9

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 27427785) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID27427785
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(=O)n(CCOc2ccccc2)n1
InChIInChI=1S/C19H20N4O6/c1-2-10-20-19(27)21-16(24)13-29-18(26)15-8-9-17(25)23(22-15)11-12-28-14-6-4-3-5-7-14/h2-9H,1,10-13H2,(H2,20,21,24,27)
InChIKeyXJBWBHQSLBEUEH-UHFFFAOYSA-N
XLogP0.49
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,6-Dihydro-6-oxo-1-(2-phenoxyethyl)-3-pyridazinecarboxylic acid
CID 7131845
N-[4-(4-fluorophenoxy)butyl]-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 32644624
N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-methoxyethyl)-6-oxopyridazine-3-carbohydrazide
CID 46653810
2-(4-Fluorophenoxy)-3-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
CID 120222244
2-(4-fluorophenoxy)-N-(2-(3-methyl-6-oxopyridazin-1(6H)-yl)ethyl)acetamide
CID 121058965
2-(4-fluorophenoxy)-N-(2-(3-methyl-6-oxopyridazin-1(6H)-yl)ethyl)propanamide
CID 121058970
2-(2-fluorophenoxy)-N-(2-(3-methyl-6-oxopyridazin-1(6H)-yl)ethyl)acetamide
CID 121059012
2-(2-fluorophenoxy)-N-(2-(3-methyl-6-oxopyridazin-1(6H)-yl)ethyl)propanamide
CID 121059022
2-(3-fluorophenoxy)-N-(2-(3-methyl-6-oxopyridazin-1(6H)-yl)ethyl)propanamide
CID 121059025
1-ethyl-N-(2-(4-fluorophenoxy)ethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 121066941
N-{2-[6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]ethyl}-2-phenoxyacetamide
CID 146078618
Ethyl formate;2-ethyl-4-phenoxy-6-prop-1-en-2-ylpyridazin-3-one
CID 164914334

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 27427785) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1ccc(=O)n(CCOc2ccccc2)n1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is XJBWBHQSLBEUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-2-10-20-19(27)21-16(24)13-29-18(26)15-8-9-17(25)23(22-15)11-12-28-14-6-4-3-5-7-14/h2-9H,1,10-13H2,(H2,20,21,24,27).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 27427785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).