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

C16H11ClN2O2 — CID 834076

IUPAC(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C16H11ClN2O2/c17-12-6-8-13(9-7-12)19-16(21)14(15(20)18-19)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b14-10-
InChIKeyLTISVXNMVISIBC-UVTDQMKNSA-N
MW298.73 g/mol
LogP2.80
Rot. Bonds2

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

(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 834076) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID834076
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C16H11ClN2O2/c17-12-6-8-13(9-7-12)19-16(21)14(15(20)18-19)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b14-10-
InChIKeyLTISVXNMVISIBC-UVTDQMKNSA-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

4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
CID 794041
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione (CID 834076) is (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is LTISVXNMVISIBC-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-12-6-8-13(9-7-12)19-16(21)14(15(20)18-19)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b14-10-.
What are the key properties of (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione?
(4Z)-4-benzylidene-1-(4-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 (4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 834076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).