3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile

C26H28N4O2Si — CID 59836036

IUPAC3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C#N)c3)cc12
InChIInChI=1S/C26H28N4O2Si/c1-31-24-11-6-5-10-22(24)25-23-15-21(20-9-7-8-19(14-20)16-27)17-28-26(23)30(29-25)18-32-12-13-33(2,3)4/h5-11,14-15,17H,12-13,18H2,1-4H3
InChIKeyJNLQBWRRWGNVLK-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.96
Rot. Bonds8

About 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile

3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile (PubChem CID 59836036) has the molecular formula C26H28N4O2Si and a molecular weight of 456.62 g/mol. Its IUPAC name is 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile
PubChem CID59836036
Molecular FormulaC26H28N4O2Si
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C#N)c3)cc12
InChIInChI=1S/C26H28N4O2Si/c1-31-24-11-6-5-10-22(24)25-23-15-21(20-9-7-8-19(14-20)16-27)17-28-26(23)30(29-25)18-32-12-13-33(2,3)4/h5-11,14-15,17H,12-13,18H2,1-4H3
InChIKeyJNLQBWRRWGNVLK-UHFFFAOYSA-N
XLogP5.96
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile?
The IUPAC name of 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile (CID 59836036) is 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C#N)c3)cc12.
What is the InChIKey of 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile?
The InChIKey is JNLQBWRRWGNVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2Si/c1-31-24-11-6-5-10-22(24)25-23-15-21(20-9-7-8-19(14-20)16-27)17-28-26(23)30(29-25)18-32-12-13-33(2,3)4/h5-11,14-15,17H,12-13,18H2,1-4H3.
What are the key properties of 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile?
3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile has a molecular weight of 456.62 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 59836036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).