methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate

C20H14ClF2N3O4 — CID 24659358

IUPACmethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(F)cc1F
InChIInChI=1S/C20H14ClF2N3O4/c1-10-7-17(27)18(25-26(10)12-5-3-11(21)4-6-12)19(28)24-16-8-13(20(29)30-2)14(22)9-15(16)23/h3-9H,1-2H3,(H,24,28)
InChIKeySTXIBZWAYQKZKE-UHFFFAOYSA-N
MW433.80 g/mol
LogP3.51
Rot. Bonds4

About methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate

methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate (PubChem CID 24659358) has the molecular formula C20H14ClF2N3O4 and a molecular weight of 433.80 g/mol. Its IUPAC name is methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate
PubChem CID24659358
Molecular FormulaC20H14ClF2N3O4
Molecular Weight433.80 g/mol
Exact Mass433.06
IUPAC Namemethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(F)cc1F
InChIInChI=1S/C20H14ClF2N3O4/c1-10-7-17(27)18(25-26(10)12-5-3-11(21)4-6-12)19(28)24-16-8-13(20(29)30-2)14(22)9-15(16)23/h3-9H,1-2H3,(H,24,28)
InChIKeySTXIBZWAYQKZKE-UHFFFAOYSA-N
XLogP3.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate (CID 24659358) is methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c(F)cc1F.
What is the InChIKey of methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate?
The InChIKey is STXIBZWAYQKZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O4/c1-10-7-17(27)18(25-26(10)12-5-3-11(21)4-6-12)19(28)24-16-8-13(20(29)30-2)14(22)9-15(16)23/h3-9H,1-2H3,(H,24,28).
What are the key properties of methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate?
methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate has a molecular weight of 433.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 24659358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).