(1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate

C11H10F3N3O3S — CID 58200545

IUPAC(1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCCn1nc(-c2ccncc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c1-2-17-10(20-21(18,19)11(12,13)14)7-9(16-17)8-3-5-15-6-4-8/h3-7H,2H2,1H3
InChIKeyHKCCGFZAKUVQAW-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.19
Rot. Bonds4

About (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate

(1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate (PubChem CID 58200545) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate
PubChem CID58200545
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name(1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCCn1nc(-c2ccncc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c1-2-17-10(20-21(18,19)11(12,13)14)7-9(16-17)8-3-5-15-6-4-8/h3-7H,2H2,1H3
InChIKeyHKCCGFZAKUVQAW-UHFFFAOYSA-N
XLogP2.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.19
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 (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate (CID 58200545) is (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate is CCn1nc(-c2ccncc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
The InChIKey is HKCCGFZAKUVQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-2-17-10(20-21(18,19)11(12,13)14)7-9(16-17)8-3-5-15-6-4-8/h3-7H,2H2,1H3.
What are the key properties of (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
(1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate has a molecular weight of 321.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58200545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).