methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate

C25H25N3O5 — CID 59836161

IUPACmethyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
SMILESCOCCOCn1nc(-c2ccccc2OC)c2cc(-c3cccc(C(=O)OC)c3)cnc21
InChIInChI=1S/C25H25N3O5/c1-30-11-12-33-16-28-24-21(23(27-28)20-9-4-5-10-22(20)31-2)14-19(15-26-24)17-7-6-8-18(13-17)25(29)32-3/h4-10,13-15H,11-12,16H2,1-3H3
InChIKeyYEWVZSXKXMLUAH-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.18
Rot. Bonds9

About methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate

methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate (PubChem CID 59836161) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
PubChem CID59836161
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namemethyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
SMILESCOCCOCn1nc(-c2ccccc2OC)c2cc(-c3cccc(C(=O)OC)c3)cnc21
InChIInChI=1S/C25H25N3O5/c1-30-11-12-33-16-28-24-21(23(27-28)20-9-4-5-10-22(20)31-2)14-19(15-26-24)17-7-6-8-18(13-17)25(29)32-3/h4-10,13-15H,11-12,16H2,1-3H3
InChIKeyYEWVZSXKXMLUAH-UHFFFAOYSA-N
XLogP4.18
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate (CID 59836161) is methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate is COCCOCn1nc(-c2ccccc2OC)c2cc(-c3cccc(C(=O)OC)c3)cnc21.
What is the InChIKey of methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
The InChIKey is YEWVZSXKXMLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-30-11-12-33-16-28-24-21(23(27-28)20-9-4-5-10-22(20)31-2)14-19(15-26-24)17-7-6-8-18(13-17)25(29)32-3/h4-10,13-15H,11-12,16H2,1-3H3.
What are the key properties of methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate has a molecular weight of 447.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-methoxyethoxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 59836161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).