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

C6H4F6N2O3S — CID 22148037

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C6H4F6N2O3S/c1-14-3(5(7,8)9)2-4(13-14)17-18(15,16)6(10,11)12/h2H,1H3
InChIKeyAPXSIQMWKGRSJR-UHFFFAOYSA-N
MW298.16 g/mol
LogP1.67
Rot. Bonds2

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

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate (PubChem CID 22148037) has the molecular formula C6H4F6N2O3S and a molecular weight of 298.16 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate
PubChem CID22148037
Molecular FormulaC6H4F6N2O3S
Molecular Weight298.16 g/mol
Exact Mass297.98
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C6H4F6N2O3S/c1-14-3(5(7,8)9)2-4(13-14)17-18(15,16)6(10,11)12/h2H,1H3
InChIKeyAPXSIQMWKGRSJR-UHFFFAOYSA-N
XLogP1.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 51.67
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-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate (CID 22148037) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate is Cn1nc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate?
The InChIKey is APXSIQMWKGRSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6N2O3S/c1-14-3(5(7,8)9)2-4(13-14)17-18(15,16)6(10,11)12/h2H,1H3.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate has a molecular weight of 298.16 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22148037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).