4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C22H20N4O2 — CID 3615609

IUPAC4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccnc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)c1
InChIInChI=1S/C22H20N4O2/c1-14-9-10-23-20(11-14)25-15(2)12-17(16(25)3)13-19-21(27)24-26(22(19)28)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,27)
InChIKeyUNAPGLCJPSWICP-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.26
Rot. Bonds3

About 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3615609) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3615609
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccnc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)c1
InChIInChI=1S/C22H20N4O2/c1-14-9-10-23-20(11-14)25-15(2)12-17(16(25)3)13-19-21(27)24-26(22(19)28)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,27)
InChIKeyUNAPGLCJPSWICP-UHFFFAOYSA-N
XLogP3.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

4-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3337404
(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190985
4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4528773
4-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4971971
4-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4309791
4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4285876
(4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548529
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1209234
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126251794
methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3283822
3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 3467615
4-[(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196844

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3615609) is 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccnc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)c1.
What is the InChIKey of 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is UNAPGLCJPSWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-9-10-23-20(11-14)25-15(2)12-17(16(25)3)13-19-21(27)24-26(22(19)28)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,27).
What are the key properties of 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 372.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3615609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).