1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone

C15H17N5O3 — CID 118952426

IUPAC1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)CC1
InChIInChI=1S/C15H17N5O3/c1-12(21)17-6-8-18(9-7-17)13-2-3-14(20(22)23)15(10-13)19-5-4-16-11-19/h2-5,10-11H,6-9H2,1H3
InChIKeyMHEQDYRJKAAUSI-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 118952426) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID118952426
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)CC1
InChIInChI=1S/C15H17N5O3/c1-12(21)17-6-8-18(9-7-17)13-2-3-14(20(22)23)15(10-13)19-5-4-16-11-19/h2-5,10-11H,6-9H2,1H3
InChIKeyMHEQDYRJKAAUSI-UHFFFAOYSA-N
XLogP1.45
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 118952432
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 157384137
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 3757722

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 118952426) is 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)CC1.
What is the InChIKey of 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is MHEQDYRJKAAUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-12(21)17-6-8-18(9-7-17)13-2-3-14(20(22)23)15(10-13)19-5-4-16-11-19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 315.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 118952426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).