(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione

C18H13ClN2O2 — CID 2248186

IUPAC(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl
InChIInChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+
InChIKeyVVZJFICTTKPNCK-KVDBUQHUSA-N
MW324.77 g/mol
LogP3.36
Rot. Bonds3

About (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2248186) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2248186
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl
InChIInChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+
InChIKeyVVZJFICTTKPNCK-KVDBUQHUSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.36
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

2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo(4,3-C)pyridine-3,6(2H,5H)-dione
CID 58496428
4-Benzylidene-1-(4-iodophenyl)-3,5-pyrazolidinedione
CID 1049055
4-(4-Iodobenzylidene)-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 10301426
2-(2-Chlorophenyl)-4-(2-fluorophenyl)-5-methyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49836516
2-(2-Chlorophenyl)-5-(cyclohexylmethyl)-4-methyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49837684
2-(2-chlorophenyl)-4-methyl-5-(3-phenylprop-2-ynyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49837783
4-((4-Chlorophenyl)(hydroxy)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 687184
1-(3-Chloro-4-fluorophenyl)-4-(1-methylethylidene)-3,5-pyrazolidinedione
CID 704173
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1021429
4-(2-Chlorophenyl)-13-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
CID 57399291
4-Benzylidene-1-phenyl-pyrazolidine-3,5-dione
CID 834001
4-(2-chlorophenyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1486578

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione (CID 2248186) is (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl.
What is the InChIKey of (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is VVZJFICTTKPNCK-KVDBUQHUSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+.
What are the key properties of (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 324.77 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2248186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).