4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate

C20H14Br2F6N6O6S2 — CID 167568762

IUPAC4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.Cc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6BrN3.C8H4BrN3O.C2F6O5S2.CH4/c1-6-2-8(10)9-7(3-11)4-12-13(9)5-6;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2,4-5H,1H3;1,3-4,13H;;1H4
InChIKeyFPSVCMAFNYDFKZ-UHFFFAOYSA-N
MW772.30 g/mol
LogP5.29
Rot. Bonds2

About 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate

4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 167568762) has the molecular formula C20H14Br2F6N6O6S2 and a molecular weight of 772.30 g/mol. Its IUPAC name is 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID167568762
Molecular FormulaC20H14Br2F6N6O6S2
Molecular Weight772.30 g/mol
Exact Mass769.87
IUPAC Name4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.Cc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6BrN3.C8H4BrN3O.C2F6O5S2.CH4/c1-6-2-8(10)9-7(3-11)4-12-13(9)5-6;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2,4-5H,1H3;1,3-4,13H;;1H4
InChIKeyFPSVCMAFNYDFKZ-UHFFFAOYSA-N
XLogP5.29
TPSA179.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.30
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-6-hydroxypyrazolo(1,5-a)pyridine-3-carbonitrile
CID 124199464
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
(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-3-cyanopyrazolo[1,5-a]pyridin-4-yl) trifluoromethanesulfonate;6-bromo-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167662407
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
4-Bromo-2-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175864817
Pyrazolo[1,5-a]pyridin-6-ol;pyrazolo[1,5-a]pyridin-6-yl trifluoromethanesulfonate
CID 161721629
4-Bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane
CID 164166853
4-Bromo-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;iodoethane
CID 165000378
4-Bromo-7-fluoro-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-7-fluoro-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane
CID 167588302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 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) is 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate is C.Cc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is FPSVCMAFNYDFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3.C8H4BrN3O.C2F6O5S2.CH4/c1-6-2-8(10)9-7(3-11)4-12-13(9)5-6;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2,4-5H,1H3;1,3-4,13H;;1H4.
What are the key properties of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate?
4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 772.30 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;methane;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 167568762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).