5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

C16H11Cl4N3O — CID 135733770

IUPAC5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
SMILESCc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C16H11Cl4N3O/c1-8-2-3-10(18)13(4-8)21-14-7-15(24)23(22-14)16-11(19)5-9(17)6-12(16)20/h2-6H,7H2,1H3,(H,21,22)
InChIKeyGQRLRKQDUWVLLV-UHFFFAOYSA-N
MW403.10 g/mol
LogP5.58
Rot. Bonds2

About 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one (PubChem CID 135733770) has the molecular formula C16H11Cl4N3O and a molecular weight of 403.10 g/mol. Its IUPAC name is 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one.

Molecular Properties

Compound Name5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
PubChem CID135733770
Molecular FormulaC16H11Cl4N3O
Molecular Weight403.10 g/mol
Exact Mass400.97
IUPAC Name5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one
SMILESCc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C16H11Cl4N3O/c1-8-2-3-10(18)13(4-8)21-14-7-15(24)23(22-14)16-11(19)5-9(17)6-12(16)20/h2-6H,7H2,1H3,(H,21,22)
InChIKeyGQRLRKQDUWVLLV-UHFFFAOYSA-N
XLogP5.58
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.10
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
The IUPAC name of 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one (CID 135733770) is 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one.
What is the SMILES notation for 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
The canonical SMILES for 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one is Cc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.
What is the InChIKey of 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
The InChIKey is GQRLRKQDUWVLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4N3O/c1-8-2-3-10(18)13(4-8)21-14-7-15(24)23(22-14)16-11(19)5-9(17)6-12(16)20/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one?
5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one has a molecular weight of 403.10 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methylphenyl)imino-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one is sourced from PubChem (CID 135733770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).