4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C18H15BrN2O4 — CID 2853414

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Br)c(C=C2C(=O)NN(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-24-15-9-11(14(19)10-16(15)25-2)8-13-17(22)20-21(18(13)23)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22)
InChIKeyLWEHMBJRAMNNCW-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.93
Rot. Bonds4

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

4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2853414) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2853414
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(Br)c(C=C2C(=O)NN(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C18H15BrN2O4/c1-24-15-9-11(14(19)10-16(15)25-2)8-13-17(22)20-21(18(13)23)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22)
InChIKeyLWEHMBJRAMNNCW-UHFFFAOYSA-N
XLogP2.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.93
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'}

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Related Compounds

4-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4590033
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030886
(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408057
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2853414) is 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(Br)c(C=C2C(=O)NN(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is LWEHMBJRAMNNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-24-15-9-11(14(19)10-16(15)25-2)8-13-17(22)20-21(18(13)23)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22).
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 403.23 g/mol, XLogP of 2.93, 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-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2853414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).