1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione

C16H9Cl2N3O5 — CID 1104469

IUPAC1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H9Cl2N3O5/c17-12-3-1-9(7-13(12)18)20-16(24)11(15(23)19-20)6-8-5-10(21(25)26)2-4-14(8)22/h1-7,22H,(H,19,23)
InChIKeyCXWUJOWYOUFCBJ-UHFFFAOYSA-N
MW394.17 g/mol
LogP3.07
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione

1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1104469) has the molecular formula C16H9Cl2N3O5 and a molecular weight of 394.17 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1104469
Molecular FormulaC16H9Cl2N3O5
Molecular Weight394.17 g/mol
Exact Mass392.99
IUPAC Name1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H9Cl2N3O5/c17-12-3-1-9(7-13(12)18)20-16(24)11(15(23)19-20)6-8-5-10(21(25)26)2-4-14(8)22/h1-7,22H,(H,19,23)
InChIKeyCXWUJOWYOUFCBJ-UHFFFAOYSA-N
XLogP3.07
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 53.07
H-Bond Donors ≤ 52
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

(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
CID 6966519
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
CID 71835127
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356
[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenyl] 2-chlorobenzoate
CID 3503707
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1332323
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
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-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 1104469) is 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is CXWUJOWYOUFCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O5/c17-12-3-1-9(7-13(12)18)20-16(24)11(15(23)19-20)6-8-5-10(21(25)26)2-4-14(8)22/h1-7,22H,(H,19,23).
What are the key properties of 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 394.17 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1104469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).