2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide

C13H15F3N6O4 — CID 19515876

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CC(=O)Nc2cnn(COCC(F)(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N6O4/c1-8-12(22(24)25)9(2)21(19-8)5-11(23)18-10-3-17-20(4-10)7-26-6-13(14,15)16/h3-4H,5-7H2,1-2H3,(H,18,23)
InChIKeyVSTCUHYRUXXCNR-UHFFFAOYSA-N
MW376.30 g/mol
LogP1.78
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19515876) has the molecular formula C13H15F3N6O4 and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19515876
Molecular FormulaC13H15F3N6O4
Molecular Weight376.30 g/mol
Exact Mass376.11
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CC(=O)Nc2cnn(COCC(F)(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N6O4/c1-8-12(22(24)25)9(2)21(19-8)5-11(23)18-10-3-17-20(4-10)7-26-6-13(14,15)16/h3-4H,5-7H2,1-2H3,(H,18,23)
InChIKeyVSTCUHYRUXXCNR-UHFFFAOYSA-N
XLogP1.78
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19529246
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19525380
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide
CID 19515874
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19519608
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methylpropanamide
CID 19562367
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
2-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19485688

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (CID 19515876) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is Cc1nn(CC(=O)Nc2cnn(COCC(F)(F)F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is VSTCUHYRUXXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O4/c1-8-12(22(24)25)9(2)21(19-8)5-11(23)18-10-3-17-20(4-10)7-26-6-13(14,15)16/h3-4H,5-7H2,1-2H3,(H,18,23).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 376.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19515876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).