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

C18H18N4O5 — CID 1112616

IUPAC(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-12(23)15-16(13-5-2-3-6-14(13)22(26)27)21(18(25)17(15)24)9-4-8-20-10-7-19-11-20/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m1/s1
InChIKeyGMVGNXGARSBWFC-MRXNPFEDSA-N
MW370.37 g/mol
LogP2.17
Rot. Bonds7

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

(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 1112616) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
PubChem CID1112616
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-12(23)15-16(13-5-2-3-6-14(13)22(26)27)21(18(25)17(15)24)9-4-8-20-10-7-19-11-20/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m1/s1
InChIKeyGMVGNXGARSBWFC-MRXNPFEDSA-N
XLogP2.17
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186
3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 2891357
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1119711
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6087492
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1112620
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1112621
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 7306177
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 6225387
1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 4735028
2-(3-chlorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-propan-2-yl-2H-pyrrol-5-one
CID 25099411

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one (CID 1112616) is (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is GMVGNXGARSBWFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12(23)15-16(13-5-2-3-6-14(13)22(26)27)21(18(25)17(15)24)9-4-8-20-10-7-19-11-20/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 370.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1112616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).