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

C27H29N3O5Si — CID 59824891

IUPAC2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)C(=O)O)c3)cc12
InChIInChI=1S/C27H29N3O5Si/c1-34-23-11-6-5-10-21(23)24-22-15-20(18-8-7-9-19(14-18)25(31)27(32)33)16-28-26(22)30(29-24)17-35-12-13-36(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,32,33)
InChIKeyZGBWLYRCDFQZHV-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.35
Rot. Bonds10

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

2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid (PubChem CID 59824891) has the molecular formula C27H29N3O5Si and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid
PubChem CID59824891
Molecular FormulaC27H29N3O5Si
Molecular Weight503.63 g/mol
Exact Mass503.19
IUPAC Name2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)C(=O)O)c3)cc12
InChIInChI=1S/C27H29N3O5Si/c1-34-23-11-6-5-10-21(23)24-22-15-20(18-8-7-9-19(14-18)25(31)27(32)33)16-28-26(22)30(29-24)17-35-12-13-36(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,32,33)
InChIKeyZGBWLYRCDFQZHV-UHFFFAOYSA-N
XLogP5.35
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 9604961
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzoic acid
CID 91895700
6-(4-Methoxyphenyl)-3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2088728
6-(4-Methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600544
6-(4-Octoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600545
6-(4-Phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600674
6-[4-[(4-Methoxyphenyl)methoxy]phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600675
Ethyl 3-(2-methoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2202559
[1-(2-Hydroxyethyl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 2542008
Ethyl 2-(4-ethoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 16019037
Ethyl 2-(4-ethyl-2-{2-phenylpyrazolo[1,5-A]pyrimidine-5-carbonyl}phenoxy)acetate
CID 17757003

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]-2-oxoacetic acid?
The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid (CID 59824891) is 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(=O)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]-2-oxoacetic acid?
The InChIKey is ZGBWLYRCDFQZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5Si/c1-34-23-11-6-5-10-21(23)24-22-15-20(18-8-7-9-19(14-18)25(31)27(32)33)16-28-26(22)30(29-24)17-35-12-13-36(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(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]-2-oxoacetic acid?
2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoacetic acid has a molecular weight of 503.63 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-oxoacetic acid is sourced from PubChem (CID 59824891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).