1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone

C17H19N5O3 — CID 75431404

IUPAC1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1cc(N2CCN(C(=O)Cc3ccccn3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-13-10-16(19-12-15(13)22(24)25)20-6-8-21(9-7-20)17(23)11-14-4-2-3-5-18-14/h2-5,10,12H,6-9,11H2,1H3
InChIKeyZZSOFOUPRXTZMW-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.58
Rot. Bonds4

About 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 75431404) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID75431404
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1cc(N2CCN(C(=O)Cc3ccccn3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O3/c1-13-10-16(19-12-15(13)22(24)25)20-6-8-21(9-7-20)17(23)11-14-4-2-3-5-18-14/h2-5,10,12H,6-9,11H2,1H3
InChIKeyZZSOFOUPRXTZMW-UHFFFAOYSA-N
XLogP1.58
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.58
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'}

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 133328889
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133343061
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
N,N-dimethyl-1-[6-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-3-pyridinyl]methanamine
CID 133329565
2-pyridin-2-yl-1-(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)ethanone
CID 84589531
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
2-(5-amino-2-pyridinyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 120617310
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone (CID 75431404) is 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone is Cc1cc(N2CCN(C(=O)Cc3ccccn3)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is ZZSOFOUPRXTZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-13-10-16(19-12-15(13)22(24)25)20-6-8-21(9-7-20)17(23)11-14-4-2-3-5-18-14/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 341.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 75431404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).