4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C18H14BrN3O5 — CID 3274073

IUPAC4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1c(Br)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14BrN3O5/c1-2-27-16-14(19)9-11(10-15(16)22(25)26)8-13-17(23)20-21(18(13)24)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,23)
InChIKeyCGGKOPCIVKEFSJ-UHFFFAOYSA-N
MW432.23 g/mol
LogP3.22
Rot. Bonds5

About 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3274073) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3274073
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1c(Br)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14BrN3O5/c1-2-27-16-14(19)9-11(10-15(16)22(25)26)8-13-17(23)20-21(18(13)24)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,23)
InChIKeyCGGKOPCIVKEFSJ-UHFFFAOYSA-N
XLogP3.22
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.22
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)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3960932
ethyl 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 124551029
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1317974
(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405896
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989508
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
[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 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3274073) is 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1c(Br)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is CGGKOPCIVKEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-2-27-16-14(19)9-11(10-15(16)22(25)26)8-13-17(23)20-21(18(13)24)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,20,23).
What are the key properties of 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 432.23 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3274073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).