2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C12H17F3N6O3 — CID 120813291

IUPAC2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H17F3N6O3/c13-12(14,15)10(19-3-1-16-2-4-19)6-17-11(22)8-20-7-9(5-18-20)21(23)24/h5,7,10,16H,1-4,6,8H2,(H,17,22)
InChIKeyFYNQXPTVBABHIA-UHFFFAOYSA-N
MW350.30 g/mol
LogP-0.26
Rot. Bonds6

About 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120813291) has the molecular formula C12H17F3N6O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120813291
Molecular FormulaC12H17F3N6O3
Molecular Weight350.30 g/mol
Exact Mass350.13
IUPAC Name2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H17F3N6O3/c13-12(14,15)10(19-3-1-16-2-4-19)6-17-11(22)8-20-7-9(5-18-20)21(23)24/h5,7,10,16H,1-4,6,8H2,(H,17,22)
InChIKeyFYNQXPTVBABHIA-UHFFFAOYSA-N
XLogP-0.26
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
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

2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813317
2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813654
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810872
5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
CID 120811569
2-(1,5-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 155953925
2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811752
3-pyrazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120810613
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812358
methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate
CID 120778508

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120813291) is 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is FYNQXPTVBABHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6O3/c13-12(14,15)10(19-3-1-16-2-4-19)6-17-11(22)8-20-7-9(5-18-20)21(23)24/h5,7,10,16H,1-4,6,8H2,(H,17,22).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 350.30 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120813291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).