4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol

C26H26Br2N6O3S2 — CID 167562559

IUPAC4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol
SMILESN#Cc1cnn2cc(O)cc(Br)c12.N#Cc1cnn2cc(OC3CCSCC3)cc(Br)c12.OC1CCSCC1
InChIInChI=1S/C13H12BrN3OS.C8H4BrN3O.C5H10OS/c14-12-5-11(18-10-1-3-19-4-2-10)8-17-13(12)9(6-15)7-16-17;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;6-5-1-3-7-4-2-5/h5,7-8,10H,1-4H2;1,3-4,13H;5-6H,1-4H2
InChIKeyDVUHCCNUTZLEHO-UHFFFAOYSA-N
MW694.48 g/mol
LogP5.79
Rot. Bonds2

About 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol

4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol (PubChem CID 167562559) has the molecular formula C26H26Br2N6O3S2 and a molecular weight of 694.48 g/mol. Its IUPAC name is 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol.

Molecular Properties

Compound Name4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol
PubChem CID167562559
Molecular FormulaC26H26Br2N6O3S2
Molecular Weight694.48 g/mol
Exact Mass691.99
IUPAC Name4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol
SMILESN#Cc1cnn2cc(O)cc(Br)c12.N#Cc1cnn2cc(OC3CCSCC3)cc(Br)c12.OC1CCSCC1
InChIInChI=1S/C13H12BrN3OS.C8H4BrN3O.C5H10OS/c14-12-5-11(18-10-1-3-19-4-2-10)8-17-13(12)9(6-15)7-16-17;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;6-5-1-3-7-4-2-5/h5,7-8,10H,1-4H2;1,3-4,13H;5-6H,1-4H2
InChIKeyDVUHCCNUTZLEHO-UHFFFAOYSA-N
XLogP5.79
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-Bromo-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296233
4-Bromo-6-(4-hydroxy-2-sulfanylbutoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155296255
4-Bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155300905
4-Bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155300923
4-Bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155301023
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-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164847417
4-Bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile;2,2-dimethyloxirane
CID 164950261
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-6-(2-methylsulfanylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 167558481
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
4-Bromo-6-hydroxy-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-methoxy-7-methylpyrazolo[1,5-a]pyridine-3-carbonitrile;trichloroalumane
CID 167626573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol?
The IUPAC name of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol (CID 167562559) is 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol.
What is the SMILES notation for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol?
The canonical SMILES for 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol is N#Cc1cnn2cc(O)cc(Br)c12.N#Cc1cnn2cc(OC3CCSCC3)cc(Br)c12.OC1CCSCC1.
What is the InChIKey of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol?
The InChIKey is DVUHCCNUTZLEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS.C8H4BrN3O.C5H10OS/c14-12-5-11(18-10-1-3-19-4-2-10)8-17-13(12)9(6-15)7-16-17;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;6-5-1-3-7-4-2-5/h5,7-8,10H,1-4H2;1,3-4,13H;5-6H,1-4H2.
What are the key properties of 4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol?
4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol has a molecular weight of 694.48 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 11 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-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;thian-4-ol is sourced from PubChem (CID 167562559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).