2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide

C13H6F7N5O5 — CID 19529942

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H6F7N5O5/c1-3-11(24(27)28)12(25(29)30)22-23(3)2-4(26)21-10-8(16)6(14)5(13(18,19)20)7(15)9(10)17/h2H2,1H3,(H,21,26)
InChIKeyXHSMURDVBLLFEB-UHFFFAOYSA-N
MW445.21 g/mol
LogP3.22
Rot. Bonds5

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 19529942) has the molecular formula C13H6F7N5O5 and a molecular weight of 445.21 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID19529942
Molecular FormulaC13H6F7N5O5
Molecular Weight445.21 g/mol
Exact Mass445.03
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H6F7N5O5/c1-3-11(24(27)28)12(25(29)30)22-23(3)2-4(26)21-10-8(16)6(14)5(13(18,19)20)7(15)9(10)17/h2H2,1H3,(H,21,26)
InChIKeyXHSMURDVBLLFEB-UHFFFAOYSA-N
XLogP3.22
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19524185
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529862
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19515884
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19529536
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530011
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19524403
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529833

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide (CID 19529942) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XHSMURDVBLLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F7N5O5/c1-3-11(24(27)28)12(25(29)30)22-23(3)2-4(26)21-10-8(16)6(14)5(13(18,19)20)7(15)9(10)17/h2H2,1H3,(H,21,26).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 445.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19529942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).