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

C28H33N3O4Si — CID 59825072

IUPAC2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C)C(=O)O)c3)cc12
InChIInChI=1S/C28H33N3O4Si/c1-19(28(32)33)20-9-8-10-21(15-20)22-16-24-26(23-11-6-7-12-25(23)34-2)30-31(27(24)29-17-22)18-35-13-14-36(3,4)5/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,32,33)
InChIKeyYISSMNLTBFFVCA-UHFFFAOYSA-N
MW503.68 g/mol
LogP6.27
Rot. Bonds10

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

2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid (PubChem CID 59825072) has the molecular formula C28H33N3O4Si and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid
PubChem CID59825072
Molecular FormulaC28H33N3O4Si
Molecular Weight503.68 g/mol
Exact Mass503.22
IUPAC Name2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C)C(=O)O)c3)cc12
InChIInChI=1S/C28H33N3O4Si/c1-19(28(32)33)20-9-8-10-21(15-20)22-16-24-26(23-11-6-7-12-25(23)34-2)30-31(27(24)29-17-22)18-35-13-14-36(3,4)5/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,32,33)
InChIKeyYISSMNLTBFFVCA-UHFFFAOYSA-N
XLogP6.27
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 56.27
H-Bond Donors ≤ 51
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 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid (CID 59825072) is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C)C(=O)O)c3)cc12.
What is the InChIKey of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?
The InChIKey is YISSMNLTBFFVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4Si/c1-19(28(32)33)20-9-8-10-21(15-20)22-16-24-26(23-11-6-7-12-25(23)34-2)30-31(27(24)29-17-22)18-35-13-14-36(3,4)5/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,32,33).
What are the key properties of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?
2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid has a molecular weight of 503.68 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 59825072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).