1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole

C6H5F4N3O2 — CID 70521683

IUPAC1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1F
InChIInChI=1S/C6H5F4N3O2/c1-2-12-5(7)3(13(14)15)4(11-12)6(8,9)10/h2H2,1H3
InChIKeyIPASKQBWMIMTQV-UHFFFAOYSA-N
MW227.12 g/mol
LogP1.97
Rot. Bonds2

About 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole

1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 70521683) has the molecular formula C6H5F4N3O2 and a molecular weight of 227.12 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID70521683
Molecular FormulaC6H5F4N3O2
Molecular Weight227.12 g/mol
Exact Mass227.03
IUPAC Name1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)c([N+](=O)[O-])c1F
InChIInChI=1S/C6H5F4N3O2/c1-2-12-5(7)3(13(14)15)4(11-12)6(8,9)10/h2H2,1H3
InChIKeyIPASKQBWMIMTQV-UHFFFAOYSA-N
XLogP1.97
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-chloro-1-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 66023199
3-Chloro-1-methyl-4-nitro-5-(trifluoromethyl)-1H-pyrazole
CID 9991438
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1-(2,2-difluoroethyl)-3-methyl-4-nitro-1H-pyrazole
CID 50896503
1-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazole
CID 50896628
1-(Difluoromethyl)-3-methyl-4-nitro-1H-pyrazole
CID 50896641
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711
1-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896814
3,5-Bis(difluoromethyl)-1-methyl-4-nitropyrazole
CID 59173015
3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 60146850
5-Chloro-1-ethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 66021181

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole (CID 70521683) is 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)c([N+](=O)[O-])c1F.
What is the InChIKey of 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is IPASKQBWMIMTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4N3O2/c1-2-12-5(7)3(13(14)15)4(11-12)6(8,9)10/h2H2,1H3.
What are the key properties of 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole?
1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 227.12 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).