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

C9H3BrF3N3O3S — CID 134496053

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

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

(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 134496053) has the molecular formula C9H3BrF3N3O3S and a molecular weight of 370.11 g/mol. Its IUPAC name is (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
PubChem CID134496053
Molecular FormulaC9H3BrF3N3O3S
Molecular Weight370.11 g/mol
Exact Mass368.90
IUPAC Name(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
SMILESN#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C9H3BrF3N3O3S/c10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6/h1,3-4H
InChIKeyRKKSEJRCJXFWOO-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'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate (CID 134496053) is (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate is N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is RKKSEJRCJXFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N3O3S/c10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6/h1,3-4H.
What are the key properties of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-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 (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134496053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).