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

C21H16ClF2N3O4 — CID 46625552

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF2N3O4/c1-11-9-18(28)19(26-27(11)15-6-3-13(22)4-7-15)21(30)31-12(2)20(29)25-17-8-5-14(23)10-16(17)24/h3-10,12H,1-2H3,(H,25,29)
InChIKeyRMELLRFKAALTPT-UHFFFAOYSA-N
MW447.83 g/mol
LogP3.66
Rot. Bonds5

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

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 46625552) has the molecular formula C21H16ClF2N3O4 and a molecular weight of 447.83 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID46625552
Molecular FormulaC21H16ClF2N3O4
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF2N3O4/c1-11-9-18(28)19(26-27(11)15-6-3-13(22)4-7-15)21(30)31-12(2)20(29)25-17-8-5-14(23)10-16(17)24/h3-10,12H,1-2H3,(H,25,29)
InChIKeyRMELLRFKAALTPT-UHFFFAOYSA-N
XLogP3.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625519
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966212
[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-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409099
[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-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423272
methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate
CID 24659358
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
1-(2-chlorophenyl)-N-(2,4-difluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9078569
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999201

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 46625552) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)nn1-c1ccc(Cl)cc1.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is RMELLRFKAALTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O4/c1-11-9-18(28)19(26-27(11)15-6-3-13(22)4-7-15)21(30)31-12(2)20(29)25-17-8-5-14(23)10-16(17)24/h3-10,12H,1-2H3,(H,25,29).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 447.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 46625552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).