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

C17H11Cl2N3O5 — CID 3843731

IUPAC1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11Cl2N3O5/c1-27-15-5-2-9(7-14(15)22(25)26)6-11-16(23)20-21(17(11)24)10-3-4-12(18)13(19)8-10/h2-8H,1H3,(H,20,23)
InChIKeyQHCDRIIARXTOHD-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.37
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 3843731) has the molecular formula C17H11Cl2N3O5 and a molecular weight of 408.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID3843731
Molecular FormulaC17H11Cl2N3O5
Molecular Weight408.20 g/mol
Exact Mass407.01
IUPAC Name1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11Cl2N3O5/c1-27-15-5-2-9(7-14(15)22(25)26)6-11-16(23)20-21(17(11)24)10-3-4-12(18)13(19)8-10/h2-8H,1H3,(H,20,23)
InChIKeyQHCDRIIARXTOHD-UHFFFAOYSA-N
XLogP3.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.37
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-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 17354395
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 3843731) is 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is COc1ccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is QHCDRIIARXTOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O5/c1-27-15-5-2-9(7-14(15)22(25)26)6-11-16(23)20-21(17(11)24)10-3-4-12(18)13(19)8-10/h2-8H,1H3,(H,20,23).
What are the key properties of 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 408.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 3843731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).