(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate

C19H7Br2F9N6O9S3 — CID 167662407

IUPAC(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESN#Cc1cnn2cc(Br)cc(O)c12.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3BrF3N3O3S.C8H4BrN3O.C2F6O5S2/c10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6;9-6-1-7(13)8-5(2-10)3-11-12(8)4-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h1,3-4H;1,3-4,13H;
InChIKeySDEKRDLXHSDDMA-UHFFFAOYSA-N
MW890.29 g/mol
LogP4.57
Rot. Bonds4

About (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate

(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 167662407) has the molecular formula C19H7Br2F9N6O9S3 and a molecular weight of 890.29 g/mol. Its IUPAC name is (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID167662407
Molecular FormulaC19H7Br2F9N6O9S3
Molecular Weight890.29 g/mol
Exact Mass887.77
IUPAC Name(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESN#Cc1cnn2cc(Br)cc(O)c12.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3BrF3N3O3S.C8H4BrN3O.C2F6O5S2/c10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6;9-6-1-7(13)8-5(2-10)3-11-12(8)4-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h1,3-4H;1,3-4,13H;
InChIKeySDEKRDLXHSDDMA-UHFFFAOYSA-N
XLogP4.57
TPSA223.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-4-hydroxypyrazolo[1,5-A]pyridine-3-carbonitrile
CID 124199907
6-Bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl trifluoromethanesulfonate
CID 134496053
(4-Bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl) trifluoromethanesulfonate
CID 155296339
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-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167640554
6-Bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-hydroxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167691986
6-Bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-ol;(6-bromo-3-isocyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate
CID 167709052
6-Bromo-2-fluoro-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175864833

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of (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) is (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate is N#Cc1cnn2cc(Br)cc(O)c12.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is SDEKRDLXHSDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N3O3S.C8H4BrN3O.C2F6O5S2/c10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6;9-6-1-7(13)8-5(2-10)3-11-12(8)4-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h1,3-4H;1,3-4,13H;.
What are the key properties of (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate?
(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 890.29 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 167662407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).