[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate

C12H11F3N2O3S — CID 151548576

IUPAC[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1ccc(-n2nc(C)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S/c1-8-3-5-10(6-4-8)17-11(7-9(2)16-17)20-21(18,19)12(13,14)15/h3-7H,1-2H3
InChIKeyPZYYHWDGIAHKNF-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.72
Rot. Bonds3

About [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate

[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate (PubChem CID 151548576) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate
PubChem CID151548576
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1ccc(-n2nc(C)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S/c1-8-3-5-10(6-4-8)17-11(7-9(2)16-17)20-21(18,19)12(13,14)15/h3-7H,1-2H3
InChIKeyPZYYHWDGIAHKNF-UHFFFAOYSA-N
XLogP2.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.72
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-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate (CID 151548576) is [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate is Cc1ccc(-n2nc(C)cc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate?
The InChIKey is PZYYHWDGIAHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-8-3-5-10(6-4-8)17-11(7-9(2)16-17)20-21(18,19)12(13,14)15/h3-7H,1-2H3.
What are the key properties of [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate?
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate has a molecular weight of 320.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-methylphenyl)pyrazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 151548576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).