4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C20H13N3O6 — CID 1221911

IUPAC4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIInChI=1S/C20H13N3O6/c24-17-8-6-13(23(27)28)10-15(17)18-9-7-14(29-18)11-16-19(25)21-22(20(16)26)12-4-2-1-3-5-12/h1-11,24H,(H,21,25)
InChIKeyDJUUZXKLCIZGTG-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.02
Rot. Bonds4

About 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1221911) has the molecular formula C20H13N3O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1221911
Molecular FormulaC20H13N3O6
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Name4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIInChI=1S/C20H13N3O6/c24-17-8-6-13(23(27)28)10-15(17)18-9-7-14(29-18)11-16-19(25)21-22(20(16)26)12-4-2-1-3-5-12/h1-11,24H,(H,21,25)
InChIKeyDJUUZXKLCIZGTG-UHFFFAOYSA-N
XLogP3.02
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.02
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'}

Analyze 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135519148
4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3634766
(4Z)-4-[[5-(4-chloro-2,5-dimethoxyphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1227227
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102772
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1221911) is 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2O)o1.
What is the InChIKey of 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is DJUUZXKLCIZGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6/c24-17-8-6-13(23(27)28)10-15(17)18-9-7-14(29-18)11-16-19(25)21-22(20(16)26)12-4-2-1-3-5-12/h1-11,24H,(H,21,25).
What are the key properties of 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 391.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1221911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).