3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one

C12H19N5O3 — CID 119577121

IUPAC3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N1CCNC(C)C1
InChIInChI=1S/C12H19N5O3/c1-9-7-16(6-4-13-9)12(18)3-5-15-8-11(17(19)20)14-10(15)2/h8-9,13H,3-7H2,1-2H3
InChIKeyQGEKNWYACWDKPU-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.31
Rot. Bonds4

About 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one

3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one (PubChem CID 119577121) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
PubChem CID119577121
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N1CCNC(C)C1
InChIInChI=1S/C12H19N5O3/c1-9-7-16(6-4-13-9)12(18)3-5-15-8-11(17(19)20)14-10(15)2/h8-9,13H,3-7H2,1-2H3
InChIKeyQGEKNWYACWDKPU-UHFFFAOYSA-N
XLogP0.31
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
CID 119636443
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 120740217
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
1-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]pyridin-2-one;hydrochloride
CID 119580605
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one (CID 119577121) is 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one is Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCNC(C)C1.
What is the InChIKey of 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one?
The InChIKey is QGEKNWYACWDKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-9-7-16(6-4-13-9)12(18)3-5-15-8-11(17(19)20)14-10(15)2/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one?
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one has a molecular weight of 281.32 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119577121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).