[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C20H18BrN3O4 — CID 5023016

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(Br)c1
InChIInChI=1S/C20H18BrN3O4/c1-13-7-8-16(15(21)11-13)22-18(25)12-28-20(27)17-9-10-19(26)24(23-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,25)
InChIKeyUAWQUVVTKLSCQP-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.42
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 5023016) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID5023016
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(Br)c1
InChIInChI=1S/C20H18BrN3O4/c1-13-7-8-16(15(21)11-13)22-18(25)12-28-20(27)17-9-10-19(26)24(23-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,25)
InChIKeyUAWQUVVTKLSCQP-UHFFFAOYSA-N
XLogP3.42
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5176925
[2-(2-nitroanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 29170468
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55465845
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355821
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2424713
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
[2-(2-bromo-4-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247065
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7594435
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23857980
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533769
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 5023016) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is UAWQUVVTKLSCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-13-7-8-16(15(21)11-13)22-18(25)12-28-20(27)17-9-10-19(26)24(23-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,25).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 444.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 5023016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).