(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate

C9H3BrF3N3O3S — CID 155296339

IUPAC(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate
SMILESN#Cc1cnn2cc(OS(=O)(=O)C(F)(F)F)cc(Br)c12
InChIInChI=1S/C9H3BrF3N3O3S/c10-7-1-6(19-20(17,18)9(11,12)13)4-16-8(7)5(2-14)3-15-16/h1,3-4H
InChIKeyITPBTYXPMMUIQF-UHFFFAOYSA-N
MW370.11 g/mol
LogP2.20
Rot. Bonds2

About (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate

(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate (PubChem CID 155296339) has the molecular formula C9H3BrF3N3O3S and a molecular weight of 370.11 g/mol. Its IUPAC name is (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate
PubChem CID155296339
Molecular FormulaC9H3BrF3N3O3S
Molecular Weight370.11 g/mol
Exact Mass368.90
IUPAC Name(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate
SMILESN#Cc1cnn2cc(OS(=O)(=O)C(F)(F)F)cc(Br)c12
InChIInChI=1S/C9H3BrF3N3O3S/c10-7-1-6(19-20(17,18)9(11,12)13)4-16-8(7)5(2-14)3-15-16/h1,3-4H
InChIKeyITPBTYXPMMUIQF-UHFFFAOYSA-N
XLogP2.20
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 52.20
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'}

Analyze (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate (CID 155296339) is (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate is N#Cc1cnn2cc(OS(=O)(=O)C(F)(F)F)cc(Br)c12.
What is the InChIKey of (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is ITPBTYXPMMUIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N3O3S/c10-7-1-6(19-20(17,18)9(11,12)13)4-16-8(7)5(2-14)3-15-16/h1,3-4H.
What are the key properties of (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate?
(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 370.11 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 155296339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).