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'}

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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).