(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione

C16H9Cl3N2O2 — CID 1021429

IUPAC(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)7-12-15(22)20-21(16(12)23)11-5-6-13(18)14(19)8-11/h1-8H,(H,20,22)/b12-7+
InChIKeyBUJGGQOYYNWNTM-KPKJPENVSA-N
MW367.62 g/mol
LogP4.11
Rot. Bonds2

About (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione

(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione (PubChem CID 1021429) has the molecular formula C16H9Cl3N2O2 and a molecular weight of 367.62 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
PubChem CID1021429
Molecular FormulaC16H9Cl3N2O2
Molecular Weight367.62 g/mol
Exact Mass365.97
IUPAC Name(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)7-12-15(22)20-21(16(12)23)11-5-6-13(18)14(19)8-11/h1-8H,(H,20,22)/b12-7+
InChIKeyBUJGGQOYYNWNTM-KPKJPENVSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione (CID 1021429) is (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is BUJGGQOYYNWNTM-KPKJPENVSA-N. The full InChI is InChI=1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)7-12-15(22)20-21(16(12)23)11-5-6-13(18)14(19)8-11/h1-8H,(H,20,22)/b12-7+.
What are the key properties of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione?
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 367.62 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1021429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).