4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione

C19H16BrClN2O4 — CID 3915489

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(Br)c(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C19H16BrClN2O4/c1-10-4-5-12(8-15(10)21)23-19(25)13(18(24)22-23)6-11-7-16(26-2)17(27-3)9-14(11)20/h4-9H,1-3H3,(H,22,24)
InChIKeyFMUDBJNVMTUWJB-UHFFFAOYSA-N
MW451.70 g/mol
LogP3.89
Rot. Bonds4

About 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione

4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 3915489) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID3915489
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(Br)c(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C19H16BrClN2O4/c1-10-4-5-12(8-15(10)21)23-19(25)13(18(24)22-23)6-11-7-16(26-2)17(27-3)9-14(11)20/h4-9H,1-3H3,(H,22,24)
InChIKeyFMUDBJNVMTUWJB-UHFFFAOYSA-N
XLogP3.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
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'}

Analyze 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 2173660
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 91972506
(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
4-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4590033
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione (CID 3915489) is 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione is COc1cc(Br)c(C=C2C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is FMUDBJNVMTUWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-10-4-5-12(8-15(10)21)23-19(25)13(18(24)22-23)6-11-7-16(26-2)17(27-3)9-14(11)20/h4-9H,1-3H3,(H,22,24).
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione?
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 451.70 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 3915489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).