5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H26N4O4 — CID 5267305

IUPAC5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H26N4O4/c1-3-37-23-13-7-10-21(15-23)26-25(28(35)29(36)32(26)18-20-9-8-14-30-16-20)27(34)24-17-31-33(19(24)2)22-11-5-4-6-12-22/h4-17,26,34H,3,18H2,1-2H3
InChIKeyGJZAWLGQYXAMJG-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.60
Rot. Bonds7

About 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 5267305) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID5267305
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H26N4O4/c1-3-37-23-13-7-10-21(15-23)26-25(28(35)29(36)32(26)18-20-9-8-14-30-16-20)27(34)24-17-31-33(19(24)2)22-11-5-4-6-12-22/h4-17,26,34H,3,18H2,1-2H3
InChIKeyGJZAWLGQYXAMJG-UHFFFAOYSA-N
XLogP4.60
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6318250
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108640023
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28722098
5-(3-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304772
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317762
4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2913059
5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5204360
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6318001
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828674
4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5267079

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 5267305) is 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1cccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is GJZAWLGQYXAMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-3-37-23-13-7-10-21(15-23)26-25(28(35)29(36)32(26)18-20-9-8-14-30-16-20)27(34)24-17-31-33(19(24)2)22-11-5-4-6-12-22/h4-17,26,34H,3,18H2,1-2H3.
What are the key properties of 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 494.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).