2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide

C13H7F7N4O3 — CID 19524185

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H7F7N4O3/c1-4-11(24(26)27)12(13(18,19)20)22-23(4)3-7(25)21-10-8(16)5(14)2-6(15)9(10)17/h2H,3H2,1H3,(H,21,25)
InChIKeyHMMHLFGQJXMXFU-UHFFFAOYSA-N
MW400.21 g/mol
LogP3.31
Rot. Bonds4

About 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide (PubChem CID 19524185) has the molecular formula C13H7F7N4O3 and a molecular weight of 400.21 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
PubChem CID19524185
Molecular FormulaC13H7F7N4O3
Molecular Weight400.21 g/mol
Exact Mass400.04
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H7F7N4O3/c1-4-11(24(26)27)12(13(18,19)20)22-23(4)3-7(25)21-10-8(16)5(14)2-6(15)9(10)17/h2H,3H2,1H3,(H,21,25)
InChIKeyHMMHLFGQJXMXFU-UHFFFAOYSA-N
XLogP3.31
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19524403
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19529942
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524404
N-(2-cyanophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524355
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19515884
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524376
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524350
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-phenylpropyl)acetamide
CID 19524283
6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19524474
6-(difluoromethyl)-3-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19524341

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide (CID 19524185) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The InChIKey is HMMHLFGQJXMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7N4O3/c1-4-11(24(26)27)12(13(18,19)20)22-23(4)3-7(25)21-10-8(16)5(14)2-6(15)9(10)17/h2H,3H2,1H3,(H,21,25).
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide has a molecular weight of 400.21 g/mol, XLogP of 3.31, 4 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]-N-(2,3,5,6-tetrafluorophenyl)acetamide is sourced from PubChem (CID 19524185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).