(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione

C18H14BrN3O6 — CID 2248252

IUPAC(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H14BrN3O6/c1-27-15-8-10(14(22(25)26)9-16(15)28-2)7-13-17(23)20-21(18(13)24)12-5-3-11(19)4-6-12/h3-9H,1-2H3,(H,20,23)/b13-7-
InChIKeyGNJGNYQJOZKEOX-QPEQYQDCSA-N
MW448.23 g/mol
LogP2.84
Rot. Bonds5

About (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione

(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 2248252) has the molecular formula C18H14BrN3O6 and a molecular weight of 448.23 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID2248252
Molecular FormulaC18H14BrN3O6
Molecular Weight448.23 g/mol
Exact Mass447.01
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H14BrN3O6/c1-27-15-8-10(14(22(25)26)9-16(15)28-2)7-13-17(23)20-21(18(13)24)12-5-3-11(19)4-6-12/h3-9H,1-2H3,(H,20,23)/b13-7-
InChIKeyGNJGNYQJOZKEOX-QPEQYQDCSA-N
XLogP2.84
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1332323
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 17354395
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4E)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1329807
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 2173660
(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
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1361226

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 2248252) is (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is GNJGNYQJOZKEOX-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H14BrN3O6/c1-27-15-8-10(14(22(25)26)9-16(15)28-2)7-13-17(23)20-21(18(13)24)12-5-3-11(19)4-6-12/h3-9H,1-2H3,(H,20,23)/b13-7-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
(4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 448.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-bromophenyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2248252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).