(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione

C20H21N3O3 — CID 11302579

IUPAC(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
SMILESCCCOc1ccc(/C=C2/C(=O)NN(c3ccncc3)C2=O)c(C)c1C
InChIInChI=1S/C20H21N3O3/c1-4-11-26-18-6-5-15(13(2)14(18)3)12-17-19(24)22-23(20(17)25)16-7-9-21-10-8-16/h5-10,12H,4,11H2,1-3H3,(H,22,24)/b17-12-
InChIKeyRUHQFUYXYAUING-ATVHPVEESA-N
MW351.41 g/mol
LogP2.95
Rot. Bonds5

About (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione

(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione (PubChem CID 11302579) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
PubChem CID11302579
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
SMILESCCCOc1ccc(/C=C2/C(=O)NN(c3ccncc3)C2=O)c(C)c1C
InChIInChI=1S/C20H21N3O3/c1-4-11-26-18-6-5-15(13(2)14(18)3)12-17-19(24)22-23(20(17)25)16-7-9-21-10-8-16/h5-10,12H,4,11H2,1-3H3,(H,22,24)/b17-12-
InChIKeyRUHQFUYXYAUING-ATVHPVEESA-N
XLogP2.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69445935
(4Z)-4-[[2-(3-hydroxypropoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69446913
ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
CID 11488880
(4E)-1-phenyl-4-[(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 11337860
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]pyrazole-3,5-dione
CID 141104329
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11360457
4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 11209346
4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 3624165
(4Z)-4-[(3-methyl-4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrazolidine-3,5-dione
CID 69447547

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione (CID 11302579) is (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione is CCCOc1ccc(/C=C2/C(=O)NN(c3ccncc3)C2=O)c(C)c1C.
What is the InChIKey of (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione?
The InChIKey is RUHQFUYXYAUING-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-11-26-18-6-5-15(13(2)14(18)3)12-17-19(24)22-23(20(17)25)16-7-9-21-10-8-16/h5-10,12H,4,11H2,1-3H3,(H,22,24)/b17-12-.
What are the key properties of (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione?
(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione has a molecular weight of 351.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione is sourced from PubChem (CID 11302579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).