2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C7H7F3N4O3 — CID 4191954

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(N)=O
InChIInChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)6(7(8,9)10)12-13(3)2-4(11)15/h2H2,1H3,(H2,11,15)
InChIKeyPYYWABDOWGHHDY-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.60
Rot. Bonds3

About 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 4191954) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID4191954
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(N)=O
InChIInChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)6(7(8,9)10)12-13(3)2-4(11)15/h2H2,1H3,(H2,11,15)
InChIKeyPYYWABDOWGHHDY-UHFFFAOYSA-N
XLogP0.60
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.60
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

N-cyclopentyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 9291211
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
CID 1258999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720543
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 4161902
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117
N-(cyanomethyl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 3131910
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749620
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 749112
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-propylacetamide
CID 1730635
N-cyclohexyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2708899
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 40099848

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 4191954) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(N)=O.
What is the InChIKey of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is PYYWABDOWGHHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)6(7(8,9)10)12-13(3)2-4(11)15/h2H2,1H3,(H2,11,15).
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 252.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 4191954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).