(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione

C19H16Br2N2O4 — CID 2173660

IUPAC(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1O
InChIInChI=1S/C19H16Br2N2O4/c1-9-4-5-12(6-10(9)2)23-19(26)13(18(25)22-23)7-11-8-14(27-3)17(24)16(21)15(11)20/h4-8,24H,1-3H3,(H,22,25)/b13-7-
InChIKeyARNZNERPQYSFSL-QPEQYQDCSA-N
MW496.16 g/mol
LogP4.00
Rot. Bonds3

About (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione

(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione (PubChem CID 2173660) has the molecular formula C19H16Br2N2O4 and a molecular weight of 496.16 g/mol. Its IUPAC name is (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
PubChem CID2173660
Molecular FormulaC19H16Br2N2O4
Molecular Weight496.16 g/mol
Exact Mass493.95
IUPAC Name(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1O
InChIInChI=1S/C19H16Br2N2O4/c1-9-4-5-12(6-10(9)2)23-19(26)13(18(25)22-23)7-11-8-14(27-3)17(24)16(21)15(11)20/h4-8,24H,1-3H3,(H,22,25)/b13-7-
InChIKeyARNZNERPQYSFSL-QPEQYQDCSA-N
XLogP4.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.16
LogP ≤ 54.00
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

(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1332323
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253882
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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione (CID 2173660) is (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1O.
What is the InChIKey of (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
The InChIKey is ARNZNERPQYSFSL-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H16Br2N2O4/c1-9-4-5-12(6-10(9)2)23-19(26)13(18(25)22-23)7-11-8-14(27-3)17(24)16(21)15(11)20/h4-8,24H,1-3H3,(H,22,25)/b13-7-.
What are the key properties of (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione has a molecular weight of 496.16 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2173660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).