[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate

C13H12F3N3O5S — CID 138521648

IUPAC[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)(O)COc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#N)cnn2c1
InChIInChI=1S/C13H12F3N3O5S/c1-12(2,20)7-23-9-3-10(24-25(21,22)13(14,15)16)11-8(4-17)5-18-19(11)6-9/h3,5-6,20H,7H2,1-2H3
InChIKeyRRNSEQOAJOKRJK-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.58
Rot. Bonds5

About [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate

[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 138521648) has the molecular formula C13H12F3N3O5S and a molecular weight of 379.32 g/mol. Its IUPAC name is [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
PubChem CID138521648
Molecular FormulaC13H12F3N3O5S
Molecular Weight379.32 g/mol
Exact Mass379.04
IUPAC Name[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)(O)COc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#N)cnn2c1
InChIInChI=1S/C13H12F3N3O5S/c1-12(2,20)7-23-9-3-10(24-25(21,22)13(14,15)16)11-8(4-17)5-18-19(11)6-9/h3,5-6,20H,7H2,1-2H3
InChIKeyRRNSEQOAJOKRJK-UHFFFAOYSA-N
XLogP1.58
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate (CID 138521648) is [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate is CC(C)(O)COc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#N)cnn2c1.
What is the InChIKey of [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is RRNSEQOAJOKRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O5S/c1-12(2,20)7-23-9-3-10(24-25(21,22)13(14,15)16)11-8(4-17)5-18-19(11)6-9/h3,5-6,20H,7H2,1-2H3.
What are the key properties of [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate?
[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 379.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138521648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).