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

C13H13F5N6O4 — CID 19529246

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C13H13F5N6O4/c1-7-11(24(26)27)10(12(14)15)21-23(7)4-9(25)20-8-2-19-22(3-8)6-28-5-13(16,17)18/h2-3,12H,4-6H2,1H3,(H,20,25)
InChIKeyUBDYVXJFKGVPSS-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.41
Rot. Bonds8

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

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19529246) has the molecular formula C13H13F5N6O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19529246
Molecular FormulaC13H13F5N6O4
Molecular Weight412.28 g/mol
Exact Mass412.09
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C13H13F5N6O4/c1-7-11(24(26)27)10(12(14)15)21-23(7)4-9(25)20-8-2-19-22(3-8)6-28-5-13(16,17)18/h2-3,12H,4-6H2,1H3,(H,20,25)
InChIKeyUBDYVXJFKGVPSS-UHFFFAOYSA-N
XLogP2.41
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.41
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19519608
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19525380
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19516744
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346261
2-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19485688
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19529241
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (CID 19529246) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is UBDYVXJFKGVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N6O4/c1-7-11(24(26)27)10(12(14)15)21-23(7)4-9(25)20-8-2-19-22(3-8)6-28-5-13(16,17)18/h2-3,12H,4-6H2,1H3,(H,20,25).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 412.28 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19529246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).