3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde

C50H53N7O4Si — CID 159099801

IUPAC3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CN4CCCC4)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C=O)c3)cc12
InChIInChI=1S/C26H29N3O3Si.C24H24N4O/c1-31-24-11-6-5-10-22(24)25-23-15-21(20-9-7-8-19(14-20)17-30)16-27-26(23)29(28-25)18-32-12-13-33(2,3)4;1-29-22-10-3-2-9-20(22)23-21-14-19(15-25-24(21)27-26-23)18-8-6-7-17(13-18)16-28-11-4-5-12-28/h5-11,14-17H,12-13,18H2,1-4H3;2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H,25,26,27)
InChIKeyKDDFKXOTEMCTOM-UHFFFAOYSA-N
MW844.11 g/mol
LogP10.80
Rot. Bonds14

About 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde

3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde (PubChem CID 159099801) has the molecular formula C50H53N7O4Si and a molecular weight of 844.11 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde
PubChem CID159099801
Molecular FormulaC50H53N7O4Si
Molecular Weight844.11 g/mol
Exact Mass843.39
IUPAC Name3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CN4CCCC4)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C=O)c3)cc12
InChIInChI=1S/C26H29N3O3Si.C24H24N4O/c1-31-24-11-6-5-10-22(24)25-23-15-21(20-9-7-8-19(14-20)17-30)16-27-26(23)29(28-25)18-32-12-13-33(2,3)4;1-29-22-10-3-2-9-20(22)23-21-14-19(15-25-24(21)27-26-23)18-8-6-7-17(13-18)16-28-11-4-5-12-28/h5-11,14-17H,12-13,18H2,1-4H3;2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H,25,26,27)
InChIKeyKDDFKXOTEMCTOM-UHFFFAOYSA-N
XLogP10.80
TPSA120.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.11
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US9669028, 184 5-(furan-3-yl)-3-(2-methoxyphenyl)-1H-pyrazolo[3,4-b]pyridine
CID 66556608
1-[3-[3-(2-methoxyphenyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl] ethanone
CID 126673288
3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25144222
3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25144356
3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25144359
3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25145480
3-[3-(3-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25145484
3-[3-[2-methoxy-3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 57975707
2,3-difluoro-5-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57975728
tert-butyl N-[1-[2,3-difluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 57975735
[2,3-difluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 57975773
3-[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 57975841

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde?
The IUPAC name of 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde (CID 159099801) is 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(CN4CCCC4)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C=O)c3)cc12.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde?
The InChIKey is KDDFKXOTEMCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3Si.C24H24N4O/c1-31-24-11-6-5-10-22(24)25-23-15-21(20-9-7-8-19(14-20)17-30)16-27-26(23)29(28-25)18-32-12-13-33(2,3)4;1-29-22-10-3-2-9-20(22)23-21-14-19(15-25-24(21)27-26-23)18-8-6-7-17(13-18)16-28-11-4-5-12-28/h5-11,14-17H,12-13,18H2,1-4H3;2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H,25,26,27).
What are the key properties of 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde?
3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde has a molecular weight of 844.11 g/mol, XLogP of 10.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzaldehyde is sourced from PubChem (CID 159099801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).