(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione

C19H17N3O6 — CID 2261262

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6/c1-10-4-5-13(6-11(10)2)21-19(25)14(18(24)20-21)7-12-8-15(22(26)27)17(23)16(9-12)28-3/h4-9,23H,1-3H3,(H,20,24)/b14-7+
InChIKeySHKBJYYOHJJVGL-VGOFMYFVSA-N
MW383.36 g/mol
LogP2.39
Rot. Bonds4

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

(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 2261262) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID2261262
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6/c1-10-4-5-13(6-11(10)2)21-19(25)14(18(24)20-21)7-12-8-15(22(26)27)17(23)16(9-12)28-3/h4-9,23H,1-3H3,(H,20,24)/b14-7+
InChIKeySHKBJYYOHJJVGL-VGOFMYFVSA-N
XLogP2.39
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1317974
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 2173660
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
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
[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 (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 2261262) is (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is SHKBJYYOHJJVGL-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-10-4-5-13(6-11(10)2)21-19(25)14(18(24)20-21)7-12-8-15(22(26)27)17(23)16(9-12)28-3/h4-9,23H,1-3H3,(H,20,24)/b14-7+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 383.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2261262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).