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

C17H12ClN3O6 — CID 1327926

IUPAC(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12ClN3O6/c1-27-14-8-9(7-13(15(14)22)21(25)26)6-12-16(23)19-20(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,19,23)/b12-6+
InChIKeyKMJIUPXSIFLWHP-WUXMJOGZSA-N
MW389.75 g/mol
LogP2.42
Rot. Bonds4

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

(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1327926) has the molecular formula C17H12ClN3O6 and a molecular weight of 389.75 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1327926
Molecular FormulaC17H12ClN3O6
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12ClN3O6/c1-27-14-8-9(7-13(15(14)22)21(25)26)6-12-16(23)19-20(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,19,23)/b12-6+
InChIKeyKMJIUPXSIFLWHP-WUXMJOGZSA-N
XLogP2.42
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.42
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-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
(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
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420
(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1317974

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione (CID 1327926) is (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is KMJIUPXSIFLWHP-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H12ClN3O6/c1-27-14-8-9(7-13(15(14)22)21(25)26)6-12-16(23)19-20(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,19,23)/b12-6+.
What are the key properties of (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 389.75 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1327926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).