1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

C18H16N2O3 — CID 871587

IUPAC1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1C
InChIInChI=1S/C18H16N2O3/c1-11-3-6-14(9-12(11)2)20-18(23)16(17(22)19-20)10-13-4-7-15(21)8-5-13/h3-10,21H,1-2H3,(H,19,22)
InChIKeyTYKCJFNBZINZHH-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.47
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 871587) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID871587
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1C
InChIInChI=1S/C18H16N2O3/c1-11-3-6-14(9-12(11)2)20-18(23)16(17(22)19-20)10-13-4-7-15(21)8-5-13/h3-10,21H,1-2H3,(H,19,22)
InChIKeyTYKCJFNBZINZHH-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1307366
(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5394046
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 2173660
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 871587) is 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is TYKCJFNBZINZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-3-6-14(9-12(11)2)20-18(23)16(17(22)19-20)10-13-4-7-15(21)8-5-13/h3-10,21H,1-2H3,(H,19,22).
What are the key properties of 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 308.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 871587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).