4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile

C26H24Br2N8O3 — CID 167650297

IUPAC4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CO.CC(C)(C#N)COc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C13H11BrN4O.C8H4BrN3O.C5H9NO/c1-13(2,7-16)8-19-10-3-11(14)12-9(4-15)5-17-18(12)6-10;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-5(2,3-6)4-7/h3,5-6H,8H2,1-2H3;1,3-4,13H;7H,4H2,1-2H3
InChIKeyQMBMDOFUUNRAHO-UHFFFAOYSA-N
MW656.34 g/mol
LogP5.10
Rot. Bonds4

About 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile

4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 167650297) has the molecular formula C26H24Br2N8O3 and a molecular weight of 656.34 g/mol. Its IUPAC name is 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID167650297
Molecular FormulaC26H24Br2N8O3
Molecular Weight656.34 g/mol
Exact Mass654.03
IUPAC Name4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CO.CC(C)(C#N)COc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12
InChIInChI=1S/C13H11BrN4O.C8H4BrN3O.C5H9NO/c1-13(2,7-16)8-19-10-3-11(14)12-9(4-15)5-17-18(12)6-10;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-5(2,3-6)4-7/h3,5-6H,8H2,1-2H3;1,3-4,13H;7H,4H2,1-2H3
InChIKeyQMBMDOFUUNRAHO-UHFFFAOYSA-N
XLogP5.10
TPSA179.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile (CID 167650297) is 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)CO.CC(C)(C#N)COc1cc(Br)c2c(C#N)cnn2c1.N#Cc1cnn2cc(O)cc(Br)c12.
What is the InChIKey of 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is QMBMDOFUUNRAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O.C8H4BrN3O.C5H9NO/c1-13(2,7-16)8-19-10-3-11(14)12-9(4-15)5-17-18(12)6-10;9-7-1-6(13)4-12-8(7)5(2-10)3-11-12;1-5(2,3-6)4-7/h3,5-6H,8H2,1-2H3;1,3-4,13H;7H,4H2,1-2H3.
What are the key properties of 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile?
4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 656.34 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(2-cyano-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile;3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 167650297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).