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

C9H3BrF3N3O3S — CID 164847379

IUPAC(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
SMILES[C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C9H3BrF3N3O3S/c1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13/h2-4H
InChIKeyUUSIVRXNEUCWJO-UHFFFAOYSA-N
MW370.11 g/mol
LogP2.88
Rot. Bonds2

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

(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 164847379) has the molecular formula C9H3BrF3N3O3S and a molecular weight of 370.11 g/mol. Its IUPAC name is (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
PubChem CID164847379
Molecular FormulaC9H3BrF3N3O3S
Molecular Weight370.11 g/mol
Exact Mass368.90
IUPAC Name(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
SMILES[C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C9H3BrF3N3O3S/c1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13/h2-4H
InChIKeyUUSIVRXNEUCWJO-UHFFFAOYSA-N
XLogP2.88
TPSA65.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Pyrazolo[1,5-a]pyridin-6-yl trifluoromethanesulfonate
CID 58316721
2-Ethyl-6-fluoro-4-trifluoromethanesulfonyloxy-pyrazolo[1,5-a]pyridine
CID 59389277
Pyrazolo[1,5-a]pyridin-4-yl trifluoromethanesulfonate
CID 87496568
Trifluoro-methanesulfonic acid pyrazolo[1,5-a]pyridin-5-yl ester
CID 89783862
2-Ethylpyrazolo[1,5-a]pyridin-4-yl trifluoromethanesulfonate
CID 121216030
6-Bromopyrrolo[1,2-b]pyridazin-4-yl trifluoromethanesulfonate
CID 132006630
6-Bromo-4-(trifluoromethylsulfanyloxy)pyrrolo[1,2-b]pyridazine
CID 132034382
(6-Bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate
CID 134462754
6-Bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl trifluoromethanesulfonate
CID 134496053
(6-Bromo-3-chloropyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 135193450
(6-Bromopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 135193451
(6-Fluoropyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 140076265

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate (CID 164847379) is (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate is [C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is UUSIVRXNEUCWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N3O3S/c1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13/h2-4H.
What are the key properties of (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 370.11 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 164847379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).