[5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate

C11H8F4N2O3S — CID 23571143

IUPAC[5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C11H8F4N2O3S/c1-17-9(7-2-4-8(12)5-3-7)6-10(16-17)20-21(18,19)11(13,14)15/h2-6H,1H3
InChIKeyWIMZYFMJFWPXSW-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.45
Rot. Bonds3

About [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate

[5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate (PubChem CID 23571143) has the molecular formula C11H8F4N2O3S and a molecular weight of 324.26 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate
PubChem CID23571143
Molecular FormulaC11H8F4N2O3S
Molecular Weight324.26 g/mol
Exact Mass324.02
IUPAC Name[5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C11H8F4N2O3S/c1-17-9(7-2-4-8(12)5-3-7)6-10(16-17)20-21(18,19)11(13,14)15/h2-6H,1H3
InChIKeyWIMZYFMJFWPXSW-UHFFFAOYSA-N
XLogP2.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.45
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 [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate (CID 23571143) is [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate is Cn1nc(OS(=O)(=O)C(F)(F)F)cc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate?
The InChIKey is WIMZYFMJFWPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O3S/c1-17-9(7-2-4-8(12)5-3-7)6-10(16-17)20-21(18,19)11(13,14)15/h2-6H,1H3.
What are the key properties of [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate?
[5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate has a molecular weight of 324.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1-methylpyrazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23571143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).