N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide

C20H10Cl4N4O6 — CID 136621074

About N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide (PubChem CID 136621074) has the molecular formula C20H10Cl4N4O6 and a molecular weight of 544.13 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide
• PubChem CID: 136621074
• Molecular Formula: C20H10Cl4N4O6
• Molecular Weight: 544.13 g/mol
• Exact Mass: 541.94
• IUPAC Name: N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide
• SMILES: O=CC(=O)C(=O)C(=O)N(C=O)c1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
• InChI: InChI=1S/C20H10Cl4N4O6/c21-9-3-12(23)18(13(24)4-9)28-17(32)6-16(26-28)25-14-5-10(1-2-11(14)22)27(8-30)20(34)19(33)15(31)7-29/h1-5,7-8H,6H2,(H,25,26)
• InChIKey: SFOVUEXCLXGNPL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 133.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.13
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide?

The IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide (CID 136621074) is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide.

What is the SMILES notation for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide?

The canonical SMILES for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide is O=CC(=O)C(=O)C(=O)N(C=O)c1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.

What is the InChIKey of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide?

The InChIKey is SFOVUEXCLXGNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl4N4O6/c21-9-3-12(23)18(13(24)4-9)28-17(32)6-16(26-28)25-14-5-10(1-2-11(14)22)27(8-30)20(34)19(33)15(31)7-29/h1-5,7-8H,6H2,(H,25,26).

What are the key properties of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide?

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide has a molecular weight of 544.13 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-N-formyl-2,3,4-trioxobutanamide is sourced from PubChem (CID 136621074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).