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

C10H8F3N3O3S — CID 58200594

IUPAC(1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCn1nc(-c2ccncc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c1-16-9(19-20(17,18)10(11,12)13)6-8(15-16)7-2-4-14-5-3-7/h2-6H,1H3
InChIKeySZWYIRKOWPZCTG-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.71
Rot. Bonds3

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

(1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate (PubChem CID 58200594) has the molecular formula C10H8F3N3O3S and a molecular weight of 307.25 g/mol. Its IUPAC name is (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate
PubChem CID58200594
Molecular FormulaC10H8F3N3O3S
Molecular Weight307.25 g/mol
Exact Mass307.02
IUPAC Name(1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCn1nc(-c2ccncc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c1-16-9(19-20(17,18)10(11,12)13)6-8(15-16)7-2-4-14-5-3-7/h2-6H,1H3
InChIKeySZWYIRKOWPZCTG-UHFFFAOYSA-N
XLogP1.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.71
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-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate (CID 58200594) is (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate is Cn1nc(-c2ccncc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
The InChIKey is SZWYIRKOWPZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3S/c1-16-9(19-20(17,18)10(11,12)13)6-8(15-16)7-2-4-14-5-3-7/h2-6H,1H3.
What are the key properties of (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate?
(1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-pyridin-4-ylpyrazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58200594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).