1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione

C17H12BrN3O5 — CID 2850457

IUPAC1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrN3O5/c1-26-15-7-2-10(9-14(15)21(24)25)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,22)
InChIKeyKHIZGHQCCYAOAY-UHFFFAOYSA-N
MW418.20 g/mol
LogP2.83
Rot. Bonds4

About 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione

1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 2850457) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID2850457
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC Name1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrN3O5/c1-26-15-7-2-10(9-14(15)21(24)25)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,22)
InChIKeyKHIZGHQCCYAOAY-UHFFFAOYSA-N
XLogP2.83
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2248252
(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405896
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1332323
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361231
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 2850457) is 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is COc1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is KHIZGHQCCYAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c1-26-15-7-2-10(9-14(15)21(24)25)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,22).
What are the key properties of 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 418.20 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2850457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).