(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione

C14H9ClN2O2S — CID 794041

IUPAC(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C14H9ClN2O2S/c15-9-3-5-10(6-4-9)17-14(19)12(13(18)16-17)8-11-2-1-7-20-11/h1-8H,(H,16,18)/b12-8-
InChIKeyBEBZEVAICMWHJN-WQLSENKSSA-N
MW304.76 g/mol
LogP2.86
Rot. Bonds2

About (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione

(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione (PubChem CID 794041) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
PubChem CID794041
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C14H9ClN2O2S/c15-9-3-5-10(6-4-9)17-14(19)12(13(18)16-17)8-11-2-1-7-20-11/h1-8H,(H,16,18)/b12-8-
InChIKeyBEBZEVAICMWHJN-WQLSENKSSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1100170
4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 74696440
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 963022
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 3095370
1-(4-bromophenyl)-4-[(2-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 3097787
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione (CID 794041) is (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccs1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
The InChIKey is BEBZEVAICMWHJN-WQLSENKSSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-9-3-5-10(6-4-9)17-14(19)12(13(18)16-17)8-11-2-1-7-20-11/h1-8H,(H,16,18)/b12-8-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione?
(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione has a molecular weight of 304.76 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 794041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).