tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate

C20H23N3O4S — CID 118120930

IUPACtert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2nc(C)c3ncc(CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C20H23N3O4S/c1-13-6-8-16(9-7-13)28(25,26)23-17-10-15(11-18(24)27-20(3,4)5)12-21-19(17)14(2)22-23/h6-10,12H,11H2,1-5H3
InChIKeyUBZGTJWVKMIZHB-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate

tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate (PubChem CID 118120930) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
PubChem CID118120930
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nametert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2nc(C)c3ncc(CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C20H23N3O4S/c1-13-6-8-16(9-7-13)28(25,26)23-17-10-15(11-18(24)27-20(3,4)5)12-21-19(17)14(2)22-23/h6-10,12H,11H2,1-5H3
InChIKeyUBZGTJWVKMIZHB-UHFFFAOYSA-N
XLogP3.17
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate (CID 118120930) is tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate is Cc1ccc(S(=O)(=O)n2nc(C)c3ncc(CC(=O)OC(C)(C)C)cc32)cc1.
What is the InChIKey of tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
The InChIKey is UBZGTJWVKMIZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-6-8-16(9-7-13)28(25,26)23-17-10-15(11-18(24)27-20(3,4)5)12-21-19(17)14(2)22-23/h6-10,12H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate has a molecular weight of 401.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate is sourced from PubChem (CID 118120930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).