diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate

C20H22N4O6 — CID 55513345

IUPACdiethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)C(=O)OCC
InChIInChI=1S/C20H22N4O6/c1-5-28-19(26)16(20(27)29-6-2)22-18(25)12-10-13(14-8-7-9-30-14)21-17-15(12)11(3)23-24(17)4/h7-10,16H,5-6H2,1-4H3,(H,22,25)
InChIKeyXAQGUSPRHBYCCR-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.76
Rot. Bonds7

About diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate

diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate (PubChem CID 55513345) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate
PubChem CID55513345
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namediethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)C(=O)OCC
InChIInChI=1S/C20H22N4O6/c1-5-28-19(26)16(20(27)29-6-2)22-18(25)12-10-13(14-8-7-9-30-14)21-17-15(12)11(3)23-24(17)4/h7-10,16H,5-6H2,1-4H3,(H,22,25)
InChIKeyXAQGUSPRHBYCCR-UHFFFAOYSA-N
XLogP1.76
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(furan-2-yl)-1,3-dimethyl-N-(4-phenylbutan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46508693
6-(furan-2-yl)-N-[furan-2-yl(phenyl)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134037006
N'-(4-ethoxybenzoyl)-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbohydrazide
CID 35186541
6-(furan-2-yl)-1,3-dimethyl-N-[2-(2-methylpropanoylamino)ethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 33122675
N-(3,4-diethoxyphenyl)-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16621919
6-(furan-2-yl)-1,3-dimethyl-N-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 16609317
N-[1-(2-bromophenyl)ethyl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16622447
N-cyclopropyl-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 35185320
N-[cyclopropyl(phenyl)methyl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 18285073
N-[1-(1-benzofuran-2-yl)ethyl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 18273600
6-(furan-2-yl)-1,3-dimethyl-N-naphthalen-1-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16620803
N-[2,6-di(propan-2-yl)phenyl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16620877

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate (CID 55513345) is diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate?
The InChIKey is XAQGUSPRHBYCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-5-28-19(26)16(20(27)29-6-2)22-18(25)12-10-13(14-8-7-9-30-14)21-17-15(12)11(3)23-24(17)4/h7-10,16H,5-6H2,1-4H3,(H,22,25).
What are the key properties of diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate?
diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate has a molecular weight of 414.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]propanedioate is sourced from PubChem (CID 55513345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).