[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate

C15H13ClFN3O4 — CID 55999201

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(C)n1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C15H13ClFN3O4/c1-8(14(22)18-11-4-3-9(16)7-10(11)17)24-15(23)12-5-6-13(21)20(2)19-12/h3-8H,1-2H3,(H,18,22)
InChIKeyFGVXINFMQVEBBH-UHFFFAOYSA-N
MW353.74 g/mol
LogP1.76
Rot. Bonds4

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55999201) has the molecular formula C15H13ClFN3O4 and a molecular weight of 353.74 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55999201
Molecular FormulaC15H13ClFN3O4
Molecular Weight353.74 g/mol
Exact Mass353.06
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(C)n1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C15H13ClFN3O4/c1-8(14(22)18-11-4-3-9(16)7-10(11)17)24-15(23)12-5-6-13(21)20(2)19-12/h3-8H,1-2H3,(H,18,22)
InChIKeyFGVXINFMQVEBBH-UHFFFAOYSA-N
XLogP1.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283472
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734820
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960047

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 55999201) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate is CC(OC(=O)c1ccc(=O)n(C)n1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is FGVXINFMQVEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O4/c1-8(14(22)18-11-4-3-9(16)7-10(11)17)24-15(23)12-5-6-13(21)20(2)19-12/h3-8H,1-2H3,(H,18,22).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 353.74 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55999201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).