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

C17H7Br2F3N6O4S — CID 167709052

IUPAC6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
SMILES[C-]#[N+]c1cnn2cc(Br)cc(O)c12.[C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C9H3BrF3N3O3S.C8H4BrN3O/c1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13;1-10-6-3-11-12-4-5(9)2-7(13)8(6)12/h2-4H;2-4,13H
InChIKeyZNVDISFQVPNYQE-UHFFFAOYSA-N
MW608.15 g/mol
LogP5.23
Rot. Bonds2

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

6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 167709052) has the molecular formula C17H7Br2F3N6O4S and a molecular weight of 608.15 g/mol. Its IUPAC name is 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
PubChem CID167709052
Molecular FormulaC17H7Br2F3N6O4S
Molecular Weight608.15 g/mol
Exact Mass605.86
IUPAC Name6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
SMILES[C-]#[N+]c1cnn2cc(Br)cc(O)c12.[C-]#[N+]c1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C9H3BrF3N3O3S.C8H4BrN3O/c1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13;1-10-6-3-11-12-4-5(9)2-7(13)8(6)12/h2-4H;2-4,13H
InChIKeyZNVDISFQVPNYQE-UHFFFAOYSA-N
XLogP5.23
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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

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Related Compounds

(6-Bromopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 135193451
(6-Bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 164847379
4-Bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167568762
6-Bromo-4-(6-fluoro-3-pyridinyl)-3-isocyanopyrazolo[1,5-a]pyridine;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;2-fluoro-5-methylpyridine
CID 167640252
(6-Bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167662407
Pyrazolo[1,5-a]pyridin-6-ol;pyrazolo[1,5-a]pyridin-6-yl trifluoromethanesulfonate
CID 161721629
6-Bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol
CID 164847401

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate (CID 167709052) is 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(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-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate is [C-]#[N+]c1cnn2cc(Br)cc(O)c12.[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-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is ZNVDISFQVPNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N3O3S.C8H4BrN3O/c1-14-6-3-15-16-4-5(10)2-7(8(6)16)19-20(17,18)9(11,12)13;1-10-6-3-11-12-4-5(9)2-7(13)8(6)12/h2-4H;2-4,13H.
What are the key properties of 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate?
6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 608.15 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 167709052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).