(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C20H23FN4O3 — CID 98359021

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F
InChIInChI=1S/C20H23FN4O3/c1-11-15(12(2)23-22-11)18(26)16-17(13-7-5-6-8-14(13)21)25(10-9-24(3)4)20(28)19(16)27/h5-8,17,26H,9-10H2,1-4H3,(H,22,23)/b18-16+/t17-/m1/s1
InChIKeyCKWQEOKIIUAQLF-GROYHEBESA-N
MW386.43 g/mol
LogP2.15
Rot. Bonds5

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 98359021) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID98359021
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F
InChIInChI=1S/C20H23FN4O3/c1-11-15(12(2)23-22-11)18(26)16-17(13-7-5-6-8-14(13)21)25(10-9-24(3)4)20(28)19(16)27/h5-8,17,26H,9-10H2,1-4H3,(H,22,23)/b18-16+/t17-/m1/s1
InChIKeyCKWQEOKIIUAQLF-GROYHEBESA-N
XLogP2.15
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,5R)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 98353677
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98358889
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3131291
(4E,5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98358766
methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837923
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 7182724
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98356989
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98354732
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40589912
(5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323562

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 98359021) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is CKWQEOKIIUAQLF-GROYHEBESA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-11-15(12(2)23-22-11)18(26)16-17(13-7-5-6-8-14(13)21)25(10-9-24(3)4)20(28)19(16)27/h5-8,17,26H,9-10H2,1-4H3,(H,22,23)/b18-16+/t17-/m1/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 386.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98359021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).