4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione

C16H11ClN2O2 — CID 3100876

IUPAC4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C16H11ClN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20)
InChIKeyCVIUSVUSYBNSDG-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.80
Rot. Bonds2

About 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione

4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 3100876) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID3100876
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C16H11ClN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20)
InChIKeyCVIUSVUSYBNSDG-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.80
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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Related Compounds

(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1048742
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1258941
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1108981

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione (CID 3100876) is 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is CVIUSVUSYBNSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20).
What are the key properties of 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 298.73 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 3100876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).