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

C12H17F3N6O3 — CID 120813309

IUPAC2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H17F3N6O3/c13-12(14,15)9(19-5-2-16-3-6-19)7-17-11(22)8-20-4-1-10(18-20)21(23)24/h1,4,9,16H,2-3,5-8H2,(H,17,22)
InChIKeyUNBCUXDCFNUXGW-UHFFFAOYSA-N
MW350.30 g/mol
LogP-0.26
Rot. Bonds6

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

2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120813309) has the molecular formula C12H17F3N6O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120813309
Molecular FormulaC12H17F3N6O3
Molecular Weight350.30 g/mol
Exact Mass350.13
IUPAC Name2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H17F3N6O3/c13-12(14,15)9(19-5-2-16-3-6-19)7-17-11(22)8-20-4-1-10(18-20)21(23)24/h1,4,9,16H,2-3,5-8H2,(H,17,22)
InChIKeyUNBCUXDCFNUXGW-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

1-[(3-nitro-1H-pyrazol-1-yl)acetyl]piperidine
CID 1256547
2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 40176586
N-methyl-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 176349359
2-(3-aminopyrazol-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 176349369
1-[1-(Difluoromethyl)pyrazol-3-yl]piperazin-2-one
CID 177125093
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(3-nitro-1H-pyrazol-1-yl)ethanone
CID 17023495
1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 40646820
1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 40646821
N-(3-methylbutan-2-yl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 53560661
2-(3-Amino-1h-pyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 61492567
2-(3-Aminopyrazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 62112212
2-(3-aminopyrazol-1-yl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 62112397

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120813309) is 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is UNBCUXDCFNUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6O3/c13-12(14,15)9(19-5-2-16-3-6-19)7-17-11(22)8-20-4-1-10(18-20)21(23)24/h1,4,9,16H,2-3,5-8H2,(H,17,22).
What are the key properties of 2-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(3-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-(3-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120813309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).