2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide

C6H5F3N4O3 — CID 19990250

IUPAC2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide
SMILESCn1ncc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N4O3/c1-12-4(3(2-10-12)13(15)16)11-5(14)6(7,8)9/h2H,1H3,(H,11,14)
InChIKeyCJCJOIMDENAZCX-UHFFFAOYSA-N
MW238.12 g/mol
LogP0.83
Rot. Bonds2

About 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide

2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide (PubChem CID 19990250) has the molecular formula C6H5F3N4O3 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide
PubChem CID19990250
Molecular FormulaC6H5F3N4O3
Molecular Weight238.12 g/mol
Exact Mass238.03
IUPAC Name2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide
SMILESCn1ncc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N4O3/c1-12-4(3(2-10-12)13(15)16)11-5(14)6(7,8)9/h2H,1H3,(H,11,14)
InChIKeyCJCJOIMDENAZCX-UHFFFAOYSA-N
XLogP0.83
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitropyrazolo[1,5-a]pyrimidin-5(4H)-one
CID 137058878
7-hydroxy-3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136056607
1-Dimethylamino-4-nitroso-3-trifluoroacetamidopyrazole
CID 15121609
1,4-Dinitro-3-(trifluoroacetylamino)pyrazole
CID 15654617
3-Trifluoroacetylamino-1-methyl-4-nitropyrazol
CID 19990242
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425
(+/-)-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine
CID 86680080
(R)-N-(1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86712989
(R)-N-(1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86712990

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide (CID 19990250) is 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide is Cn1ncc([N+](=O)[O-])c1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide?
The InChIKey is CJCJOIMDENAZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O3/c1-12-4(3(2-10-12)13(15)16)11-5(14)6(7,8)9/h2H,1H3,(H,11,14).
What are the key properties of 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide?
2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide has a molecular weight of 238.12 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(1-methyl-4-nitropyrazol-5-yl)acetamide is sourced from PubChem (CID 19990250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).