[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate

C15H12F4N4O5 — CID 7971138

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIInChI=1S/C15H12F4N4O5/c1-20-15(27)21-9(24)5-28-14(26)8-2-3-10(25)23(22-8)13-11(18)6(16)4-7(17)12(13)19/h4H,2-3,5H2,1H3,(H2,20,21,24,27)
InChIKeyNTHURBCSTIORKN-UHFFFAOYSA-N
MW404.28 g/mol
LogP0.72
Rot. Bonds4

About [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate

[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7971138) has the molecular formula C15H12F4N4O5 and a molecular weight of 404.28 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
PubChem CID7971138
Molecular FormulaC15H12F4N4O5
Molecular Weight404.28 g/mol
Exact Mass404.07
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIInChI=1S/C15H12F4N4O5/c1-20-15(27)21-9(24)5-28-14(26)8-2-3-10(25)23(22-8)13-11(18)6(16)4-7(17)12(13)19/h4H,2-3,5H2,1H3,(H2,20,21,24,27)
InChIKeyNTHURBCSTIORKN-UHFFFAOYSA-N
XLogP0.72
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 8765257
methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 9277785
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4650274
[2-oxo-2-(4-phenoxyanilino)ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5176925
[2-(methylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627763
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18201945
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5023016
[2-(methylcarbamoylamino)-2-oxoethyl] 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 55560806
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30194075
[2-oxo-2-(propan-2-ylamino)ethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 39866549
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate (CID 7971138) is [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate is CNC(=O)NC(=O)COC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is NTHURBCSTIORKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O5/c1-20-15(27)21-9(24)5-28-14(26)8-2-3-10(25)23(22-8)13-11(18)6(16)4-7(17)12(13)19/h4H,2-3,5H2,1H3,(H2,20,21,24,27).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 404.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7971138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).