(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H23N3O2 — CID 1190985

IUPAC(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1C
InChIInChI=1S/C24H23N3O2/c1-15-9-8-10-16(2)22(15)26-17(3)13-19(18(26)4)14-21-23(28)25-27(24(21)29)20-11-6-5-7-12-20/h5-14H,1-4H3,(H,25,28)/b21-14+
InChIKeyFQTGOEJHXNRRRC-KGENOOAVSA-N
MW385.47 g/mol
LogP4.17
Rot. Bonds3

About (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1190985) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1190985
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1C
InChIInChI=1S/C24H23N3O2/c1-15-9-8-10-16(2)22(15)26-17(3)13-19(18(26)4)14-21-23(28)25-27(24(21)29)20-11-6-5-7-12-20/h5-14H,1-4H3,(H,25,28)/b21-14+
InChIKeyFQTGOEJHXNRRRC-KGENOOAVSA-N
XLogP4.17
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4971971
4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4528773
4-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3337404
4-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4309791
(4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548529
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-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3615609
4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4285876
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
propan-2-yl 2-[4-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
CID 5129480

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1190985) is (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1C.
What is the InChIKey of (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is FQTGOEJHXNRRRC-KGENOOAVSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-15-9-8-10-16(2)22(15)26-17(3)13-19(18(26)4)14-21-23(28)25-27(24(21)29)20-11-6-5-7-12-20/h5-14H,1-4H3,(H,25,28)/b21-14+.
What are the key properties of (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 385.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1190985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).