2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C20H28N6O3 — CID 133440523

IUPAC2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(c2c([N+](=O)[O-])c(CC)nn2C)CC1
InChIInChI=1S/C20H28N6O3/c1-4-15-8-6-7-9-17(15)21-18(27)14-24-10-12-25(13-11-24)20-19(26(28)29)16(5-2)22-23(20)3/h6-9H,4-5,10-14H2,1-3H3,(H,21,27)
InChIKeyOQQHPUSXZZCWIE-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.21
Rot. Bonds7

About 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 133440523) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID133440523
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(c2c([N+](=O)[O-])c(CC)nn2C)CC1
InChIInChI=1S/C20H28N6O3/c1-4-15-8-6-7-9-17(15)21-18(27)14-24-10-12-25(13-11-24)20-19(26(28)29)16(5-2)22-23(20)3/h6-9H,4-5,10-14H2,1-3H3,(H,21,27)
InChIKeyOQQHPUSXZZCWIE-UHFFFAOYSA-N
XLogP2.21
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.21
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

N-(2-ethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6469187
N-(2-ethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazin-1-yl]acetamide
CID 8795402
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
N-(2-ethylphenyl)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetamide
CID 31536285
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-(2-ethylphenyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55364718
N-(2-ethylphenyl)-2-[4-[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]acetamide
CID 55578336
N-(2-ethylphenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 34907603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 133440523) is 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCN(c2c([N+](=O)[O-])c(CC)nn2C)CC1.
What is the InChIKey of 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is OQQHPUSXZZCWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-4-15-8-6-7-9-17(15)21-18(27)14-24-10-12-25(13-11-24)20-19(26(28)29)16(5-2)22-23(20)3/h6-9H,4-5,10-14H2,1-3H3,(H,21,27).
What are the key properties of 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 400.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 133440523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).