[2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate

C10H8F3N3O4S — CID 87313968

IUPAC[2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate
SMILESCNC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C10H8F3N3O4S/c1-14-9(17)8-5-6-4-7(2-3-16(6)15-8)20-21(18,19)10(11,12)13/h2-5H,1H3,(H,14,17)
InChIKeyMERKANYZMAPLDR-UHFFFAOYSA-N
MW323.25 g/mol
LogP0.92
Rot. Bonds3

About [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate

[2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate (PubChem CID 87313968) has the molecular formula C10H8F3N3O4S and a molecular weight of 323.25 g/mol. Its IUPAC name is [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate
PubChem CID87313968
Molecular FormulaC10H8F3N3O4S
Molecular Weight323.25 g/mol
Exact Mass323.02
IUPAC Name[2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate
SMILESCNC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C10H8F3N3O4S/c1-14-9(17)8-5-6-4-7(2-3-16(6)15-8)20-21(18,19)10(11,12)13/h2-5H,1H3,(H,14,17)
InChIKeyMERKANYZMAPLDR-UHFFFAOYSA-N
XLogP0.92
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
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 [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate (CID 87313968) is [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate is CNC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)ccn2n1.
What is the InChIKey of [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate?
The InChIKey is MERKANYZMAPLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O4S/c1-14-9(17)8-5-6-4-7(2-3-16(6)15-8)20-21(18,19)10(11,12)13/h2-5H,1H3,(H,14,17).
What are the key properties of [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate?
[2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate has a molecular weight of 323.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87313968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).