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

C17H13ClN2O2 — CID 2178022

IUPAC(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1cccc(N2NC(=O)/C(=C\c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C17H13ClN2O2/c1-11-3-2-4-14(9-11)20-17(22)15(16(21)19-20)10-12-5-7-13(18)8-6-12/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyAVLPCGVZDHUZLE-XNTDXEJSSA-N
MW312.76 g/mol
LogP3.11
Rot. Bonds2

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

(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2178022) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
PubChem CID2178022
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1cccc(N2NC(=O)/C(=C\c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C17H13ClN2O2/c1-11-3-2-4-14(9-11)20-17(22)15(16(21)19-20)10-12-5-7-13(18)8-6-12/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyAVLPCGVZDHUZLE-XNTDXEJSSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.11
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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Related Compounds

4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2871852
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1048742
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1258941

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione (CID 2178022) is (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione is Cc1cccc(N2NC(=O)/C(=C\c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is AVLPCGVZDHUZLE-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11-3-2-4-14(9-11)20-17(22)15(16(21)19-20)10-12-5-7-13(18)8-6-12/h2-10H,1H3,(H,19,21)/b15-10+.
What are the key properties of (4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 312.76 g/mol, XLogP of 3.11, 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-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2178022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).