6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

C20H16N4O4S — CID 71600398

IUPAC6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C20H16N4O4S/c1-29(27,28)15-4-2-14(3-5-15)18-10-16(20(25)26)17-11-22-24(19(17)23-18)12-13-6-8-21-9-7-13/h2-11H,12H2,1H3,(H,25,26)
InChIKeyXMDHRSATZNNZCZ-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.64
Rot. Bonds5

About 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 71600398) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID71600398
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1
InChIInChI=1S/C20H16N4O4S/c1-29(27,28)15-4-2-14(3-5-15)18-10-16(20(25)26)17-11-22-24(19(17)23-18)12-13-6-8-21-9-7-13/h2-11H,12H2,1H3,(H,25,26)
InChIKeyXMDHRSATZNNZCZ-UHFFFAOYSA-N
XLogP2.64
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 71600398) is 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is XMDHRSATZNNZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-29(27,28)15-4-2-14(3-5-15)18-10-16(20(25)26)17-11-22-24(19(17)23-18)12-13-6-8-21-9-7-13/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 71600398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).