(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H24N6O3 — CID 98359444

IUPAC(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1
InChIInChI=1S/C22H24N6O3/c1-14-17(15(2)26(3)25-14)20(29)18-19(16-7-4-5-8-24-16)28(22(31)21(18)30)11-6-10-27-12-9-23-13-27/h4-5,7-9,12-13,19,29H,6,10-11H2,1-3H3/b20-18+/t19-/m1/s1
InChIKeyZEPUOTRWAHUCCI-LFVOPCPISA-N
MW420.47 g/mol
LogP2.14
Rot. Bonds6

About (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 98359444) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID98359444
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1
InChIInChI=1S/C22H24N6O3/c1-14-17(15(2)26(3)25-14)20(29)18-19(16-7-4-5-8-24-16)28(22(31)21(18)30)11-6-10-27-12-9-23-13-27/h4-5,7-9,12-13,19,29H,6,10-11H2,1-3H3/b20-18+/t19-/m1/s1
InChIKeyZEPUOTRWAHUCCI-LFVOPCPISA-N
XLogP2.14
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6548410
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3744866
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7103403
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 97183178
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 18828531
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4675106
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1119711
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627889
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447595
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 98359444) is (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZEPUOTRWAHUCCI-LFVOPCPISA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-17(15(2)26(3)25-14)20(29)18-19(16-7-4-5-8-24-16)28(22(31)21(18)30)11-6-10-27-12-9-23-13-27/h4-5,7-9,12-13,19,29H,6,10-11H2,1-3H3/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 420.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98359444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).