(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

C17H12BrClN2O4 — CID 1108981

IUPAC(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H12BrClN2O4/c1-25-14-7-9(6-13(18)15(14)22)5-12-16(23)20-21(17(12)24)11-4-2-3-10(19)8-11/h2-8,22H,1H3,(H,20,23)/b12-5-
InChIKeyCUHWDVVYPFZCKT-XGICHPGQSA-N
MW423.65 g/mol
LogP3.28
Rot. Bonds3

About (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 1108981) has the molecular formula C17H12BrClN2O4 and a molecular weight of 423.65 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID1108981
Molecular FormulaC17H12BrClN2O4
Molecular Weight423.65 g/mol
Exact Mass421.97
IUPAC Name(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H12BrClN2O4/c1-25-14-7-9(6-13(18)15(14)22)5-12-16(23)20-21(17(12)24)11-4-2-3-10(19)8-11/h2-8,22H,1H3,(H,20,23)/b12-5-
InChIKeyCUHWDVVYPFZCKT-XGICHPGQSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(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-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 2913213
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (CID 1108981) is (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O.
What is the InChIKey of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is CUHWDVVYPFZCKT-XGICHPGQSA-N. The full InChI is InChI=1S/C17H12BrClN2O4/c1-25-14-7-9(6-13(18)15(14)22)5-12-16(23)20-21(17(12)24)11-4-2-3-10(19)8-11/h2-8,22H,1H3,(H,20,23)/b12-5-.
What are the key properties of (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 423.65 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1108981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).