(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

C17H14N2O4 — CID 2253621

IUPAC(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-10-2-5-12(6-3-10)19-17(23)13(16(22)18-19)8-11-4-7-14(20)15(21)9-11/h2-9,20-21H,1H3,(H,18,22)/b13-8+
InChIKeyXDCQKMGRYASMFB-MDWZMJQESA-N
MW310.31 g/mol
LogP1.87
Rot. Bonds2

About (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2253621) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID2253621
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-10-2-5-12(6-3-10)19-17(23)13(16(22)18-19)8-11-4-7-14(20)15(21)9-11/h2-9,20-21H,1H3,(H,18,22)/b13-8+
InChIKeyXDCQKMGRYASMFB-MDWZMJQESA-N
XLogP1.87
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
(4Z)-1-(4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253709
4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2856697
(4E)-1-(3,4-dihydroxyphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 142803501
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (CID 2253621) is (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1.
What is the InChIKey of (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is XDCQKMGRYASMFB-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-2-5-12(6-3-10)19-17(23)13(16(22)18-19)8-11-4-7-14(20)15(21)9-11/h2-9,20-21H,1H3,(H,18,22)/b13-8+.
What are the key properties of (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 310.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2253621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).