(2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate

C6H7F3N2O3S — CID 11160881

IUPAC(2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)n(C)n1
InChIInChI=1S/C6H7F3N2O3S/c1-4-3-5(11(2)10-4)14-15(12,13)6(7,8)9/h3H,1-2H3
InChIKeyWCASEZPAWSRVRK-UHFFFAOYSA-N
MW244.19 g/mol
LogP0.96
Rot. Bonds2

About (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate

(2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate (PubChem CID 11160881) has the molecular formula C6H7F3N2O3S and a molecular weight of 244.19 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate
PubChem CID11160881
Molecular FormulaC6H7F3N2O3S
Molecular Weight244.19 g/mol
Exact Mass244.01
IUPAC Name(2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)n(C)n1
InChIInChI=1S/C6H7F3N2O3S/c1-4-3-5(11(2)10-4)14-15(12,13)6(7,8)9/h3H,1-2H3
InChIKeyWCASEZPAWSRVRK-UHFFFAOYSA-N
XLogP0.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 50.96
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 (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate (CID 11160881) is (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate?
The InChIKey is WCASEZPAWSRVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O3S/c1-4-3-5(11(2)10-4)14-15(12,13)6(7,8)9/h3H,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate?
(2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate has a molecular weight of 244.19 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11160881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).