4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione

C25H31N3O3 — CID 3624165

IUPAC4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
SMILESCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)NN(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C25H31N3O3/c1-6-13-31-23-16-20(27(7-2)8-3)12-10-19(23)15-22-24(29)26-28(25(22)30)21-11-9-17(4)18(5)14-21/h9-12,14-16H,6-8,13H2,1-5H3,(H,26,29)
InChIKeyIQKIROXOGLBRIN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.40
Rot. Bonds8

About 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione

4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione (PubChem CID 3624165) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
PubChem CID3624165
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
SMILESCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)NN(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C25H31N3O3/c1-6-13-31-23-16-20(27(7-2)8-3)12-10-19(23)15-22-24(29)26-28(25(22)30)21-11-9-17(4)18(5)14-21/h9-12,14-16H,6-8,13H2,1-5H3,(H,26,29)
InChIKeyIQKIROXOGLBRIN-UHFFFAOYSA-N
XLogP4.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2851531
5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2852922
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 4254765
(4Z)-1-(3-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1368729
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 11302579
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
(4E)-1-phenyl-4-[(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 11337860

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione (CID 3624165) is 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione is CCCOc1cc(N(CC)CC)ccc1C=C1C(=O)NN(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
The InChIKey is IQKIROXOGLBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-6-13-31-23-16-20(27(7-2)8-3)12-10-19(23)15-22-24(29)26-28(25(22)30)21-11-9-17(4)18(5)14-21/h9-12,14-16H,6-8,13H2,1-5H3,(H,26,29).
What are the key properties of 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione?
4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione has a molecular weight of 421.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 3624165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).