3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

C18H18BrN3O3 — CID 3124193

IUPAC3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,16,24H,2,8-9H2,1H3
InChIKeySJTVUAFWOXJZPZ-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.02
Rot. Bonds6

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

3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (PubChem CID 3124193) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
PubChem CID3124193
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,16,24H,2,8-9H2,1H3
InChIKeySJTVUAFWOXJZPZ-UHFFFAOYSA-N
XLogP3.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (CID 3124193) is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1.
What is the InChIKey of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is SJTVUAFWOXJZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,16,24H,2,8-9H2,1H3.
What are the key properties of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 404.26 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3124193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).