(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C21H25N3O3 — CID 1112621

IUPAC(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25N3O3/c1-14(2)16-5-7-17(8-6-16)19-18(15(3)25)20(26)21(27)24(19)11-4-10-23-12-9-22-13-23/h5-9,12-14,19,26H,4,10-11H2,1-3H3/t19-/m0/s1
InChIKeyJJBYJJPSWIXASW-IBGZPJMESA-N
MW367.45 g/mol
LogP3.38
Rot. Bonds7

About (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 1112621) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID1112621
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25N3O3/c1-14(2)16-5-7-17(8-6-16)19-18(15(3)25)20(26)21(27)24(19)11-4-10-23-12-9-22-13-23/h5-9,12-14,19,26H,4,10-11H2,1-3H3/t19-/m0/s1
InChIKeyJJBYJJPSWIXASW-IBGZPJMESA-N
XLogP3.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 780369
2-(3-chlorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2H-pyrrol-5-one
CID 25099411
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 40964827
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1112620
3-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857413
4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2907867
3-acetyl-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 565942
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98319965
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1092502
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1325020
2-(4-chlorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 6222050

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 1112621) is (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is JJBYJJPSWIXASW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(2)16-5-7-17(8-6-16)19-18(15(3)25)20(26)21(27)24(19)11-4-10-23-12-9-22-13-23/h5-9,12-14,19,26H,4,10-11H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 367.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1112621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).