[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C23H22ClN3O4 — CID 46625519

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(C)c1
InChIInChI=1S/C23H22ClN3O4/c1-13-5-10-19(14(2)11-13)25-22(29)16(4)31-23(30)21-20(28)12-15(3)27(26-21)18-8-6-17(24)7-9-18/h5-12,16H,1-4H3,(H,25,29)
InChIKeyKYZIVFRXPAQWPR-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.00
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 46625519) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID46625519
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(C)c1
InChIInChI=1S/C23H22ClN3O4/c1-13-5-10-19(14(2)11-13)25-22(29)16(4)31-23(30)21-20(28)12-15(3)27(26-21)18-8-6-17(24)7-9-18/h5-12,16H,1-4H3,(H,25,29)
InChIKeyKYZIVFRXPAQWPR-UHFFFAOYSA-N
XLogP4.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966212
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625552
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423272
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670192
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 9000729
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 167781867
[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409099
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 46625519) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is KYZIVFRXPAQWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13-5-10-19(14(2)11-13)25-22(29)16(4)31-23(30)21-20(28)12-15(3)27(26-21)18-8-6-17(24)7-9-18/h5-12,16H,1-4H3,(H,25,29).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 46625519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).