3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid

C19H21N3O5S — CID 155227790

IUPAC3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid
SMILESCC(C)(C)c1cc(S(C)(=O)=O)ccc1OCc1nn(C(=O)O)c2ncccc12
InChIInChI=1S/C19H21N3O5S/c1-19(2,3)14-10-12(28(4,25)26)7-8-16(14)27-11-15-13-6-5-9-20-17(13)22(21-15)18(23)24/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyCEBOLNQDDJXQCP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.24
Rot. Bonds4

About 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid

3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid (PubChem CID 155227790) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid
PubChem CID155227790
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid
SMILESCC(C)(C)c1cc(S(C)(=O)=O)ccc1OCc1nn(C(=O)O)c2ncccc12
InChIInChI=1S/C19H21N3O5S/c1-19(2,3)14-10-12(28(4,25)26)7-8-16(14)27-11-15-13-6-5-9-20-17(13)22(21-15)18(23)24/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyCEBOLNQDDJXQCP-UHFFFAOYSA-N
XLogP3.24
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid?
The IUPAC name of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid (CID 155227790) is 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid?
The canonical SMILES for 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid is CC(C)(C)c1cc(S(C)(=O)=O)ccc1OCc1nn(C(=O)O)c2ncccc12.
What is the InChIKey of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid?
The InChIKey is CEBOLNQDDJXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-19(2,3)14-10-12(28(4,25)26)7-8-16(14)27-11-15-13-6-5-9-20-17(13)22(21-15)18(23)24/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid?
3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 155227790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).