[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate

C7H6F6N2O3S — CID 58200508

IUPAC[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate
SMILESCCn1nc(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H6F6N2O3S/c1-2-15-5(3-4(14-15)6(8,9)10)18-19(16,17)7(11,12)13/h3H,2H2,1H3
InChIKeySCTWAALAXOWNPW-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.15
Rot. Bonds3

About [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate

[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 58200508) has the molecular formula C7H6F6N2O3S and a molecular weight of 312.19 g/mol. Its IUPAC name is [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate
PubChem CID58200508
Molecular FormulaC7H6F6N2O3S
Molecular Weight312.19 g/mol
Exact Mass312.00
IUPAC Name[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate
SMILESCCn1nc(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H6F6N2O3S/c1-2-15-5(3-4(14-15)6(8,9)10)18-19(16,17)7(11,12)13/h3H,2H2,1H3
InChIKeySCTWAALAXOWNPW-UHFFFAOYSA-N
XLogP2.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate (CID 58200508) is [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate is CCn1nc(C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is SCTWAALAXOWNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6N2O3S/c1-2-15-5(3-4(14-15)6(8,9)10)18-19(16,17)7(11,12)13/h3H,2H2,1H3.
What are the key properties of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 312.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58200508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).