2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide

C17H19N3O4 — CID 3850065

IUPAC2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4/c1-10(2)18-17(22)16(21)15-9-11(3)19(12(15)4)13-5-7-14(8-6-13)20(23)24/h5-10H,1-4H3,(H,18,22)
InChIKeyIFEKUTVVWQWEFD-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.71
Rot. Bonds5

About 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide

2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 3850065) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID3850065
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4/c1-10(2)18-17(22)16(21)15-9-11(3)19(12(15)4)13-5-7-14(8-6-13)20(23)24/h5-10H,1-4H3,(H,18,22)
InChIKeyIFEKUTVVWQWEFD-UHFFFAOYSA-N
XLogP2.71
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 3727885
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-[methyl(propyl)amino]ethanone
CID 53356024
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxo-N-phenylacetamide
CID 22515358
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
2,5-dimethyl-N-[(4-nitrophenyl)methyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 71888436
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide (CID 3850065) is 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide is Cc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is IFEKUTVVWQWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10(2)18-17(22)16(21)15-9-11(3)19(12(15)4)13-5-7-14(8-6-13)20(23)24/h5-10H,1-4H3,(H,18,22).
What are the key properties of 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide?
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 329.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 3850065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).