[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate

C11H10F3N3O3S — CID 58970560

IUPAC[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)n(C)n1
InChIInChI=1S/C11H10F3N3O3S/c1-7-5-10(17(2)16-7)9-4-3-8(6-15-9)20-21(18,19)11(12,13)14/h3-6H,1-2H3
InChIKeyIVCUWXVZXXBKSP-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.02
Rot. Bonds3

About [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate

[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 58970560) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate
PubChem CID58970560
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)n(C)n1
InChIInChI=1S/C11H10F3N3O3S/c1-7-5-10(17(2)16-7)9-4-3-8(6-15-9)20-21(18,19)11(12,13)14/h3-6H,1-2H3
InChIKeyIVCUWXVZXXBKSP-UHFFFAOYSA-N
XLogP2.02
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate (CID 58970560) is [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate is Cc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)n(C)n1.
What is the InChIKey of [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is IVCUWXVZXXBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-7-5-10(17(2)16-7)9-4-3-8(6-15-9)20-21(18,19)11(12,13)14/h3-6H,1-2H3.
What are the key properties of [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate?
[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 321.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58970560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).