methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate

C8H9F4N3O — CID 121210665

IUPACmethyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1CCF
InChIInChI=1S/C8H9F4N3O/c1-16-7(13)5-4-6(8(10,11)12)14-15(5)3-2-9/h4,13H,2-3H2,1H3/b13-7-
InChIKeyXJCUYVDCWBEOEX-QPEQYQDCSA-N
MW239.17 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate

methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate (PubChem CID 121210665) has the molecular formula C8H9F4N3O and a molecular weight of 239.17 g/mol. Its IUPAC name is methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate
PubChem CID121210665
Molecular FormulaC8H9F4N3O
Molecular Weight239.17 g/mol
Exact Mass239.07
IUPAC Namemethyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1CCF
InChIInChI=1S/C8H9F4N3O/c1-16-7(13)5-4-6(8(10,11)12)14-15(5)3-2-9/h4,13H,2-3H2,1H3/b13-7-
InChIKeyXJCUYVDCWBEOEX-QPEQYQDCSA-N
XLogP1.84
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
The IUPAC name of methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate (CID 121210665) is methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate.
What is the SMILES notation for methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
The canonical SMILES for methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate is [H]/N=C(\OC)c1cc(C(F)(F)F)nn1CCF.
What is the InChIKey of methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
The InChIKey is XJCUYVDCWBEOEX-QPEQYQDCSA-N. The full InChI is InChI=1S/C8H9F4N3O/c1-16-7(13)5-4-6(8(10,11)12)14-15(5)3-2-9/h4,13H,2-3H2,1H3/b13-7-.
What are the key properties of methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate has a molecular weight of 239.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboximidate is sourced from PubChem (CID 121210665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).