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

C20H23N3O4S — CID 159634664

IUPAC[2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)Cc1cnc2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C20H23N3O4S/c1-13-6-8-17(9-7-13)28(25,26)23-18-10-16(11-20(4,5)27-15(3)24)12-21-19(18)14(2)22-23/h6-10,12H,11H2,1-5H3
InChIKeyMPOTZACHRFHFIQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.17
Rot. Bonds5

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

[2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate (PubChem CID 159634664) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate
PubChem CID159634664
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)Cc1cnc2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C20H23N3O4S/c1-13-6-8-17(9-7-13)28(25,26)23-18-10-16(11-20(4,5)27-15(3)24)12-21-19(18)14(2)22-23/h6-10,12H,11H2,1-5H3
InChIKeyMPOTZACHRFHFIQ-UHFFFAOYSA-N
XLogP3.17
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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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Related Compounds

Tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,3-b]pyridin-6-yl]acetate
CID 118105125
Tert-butyl 3-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 130335678
Tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfinylpyrazolo[4,5-b]pyridin-6-yl]acetate
CID 137507778
[1,1-Difluoro-2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,3-b]pyridin-6-yl]propan-2-yl] acetate
CID 161831794
2-[3-(2-Methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate
CID 91410051
Tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
CID 118120930
5-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[3,2-b]pyridine
CID 118676642
4-[1-(Benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
CID 123235776
Tert-butyl 2-[3-methyl-1-(4-methylphenyl)sulfinylpyrazolo[4,5-b]pyridin-6-yl]acetate
CID 137507774
4-Methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine
CID 159175096
Tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate
CID 172609420
[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl] carbamate
CID 175124343

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate (CID 159634664) is [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate is CC(=O)OC(C)(C)Cc1cnc2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate?
The InChIKey is MPOTZACHRFHFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-6-8-17(9-7-13)28(25,26)23-18-10-16(11-20(4,5)27-15(3)24)12-21-19(18)14(2)22-23/h6-10,12H,11H2,1-5H3.
What are the key properties of [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate?
[2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate has a molecular weight of 401.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]propan-2-yl] acetate is sourced from PubChem (CID 159634664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).