6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C22H19N3O3S — CID 169489009

IUPAC6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(-c2nc3c(c(-c4ccccc4)nn3C)c(SC)c2C(=O)O)cc1
InChIInChI=1S/C22H19N3O3S/c1-25-21-16(19(24-25)13-7-5-4-6-8-13)20(29-3)17(22(26)27)18(23-21)14-9-11-15(28-2)12-10-14/h4-12H,1-3H3,(H,26,27)
InChIKeyZYEOFKJDOORPIH-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.73
Rot. Bonds5

About 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid

6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 169489009) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID169489009
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(-c2nc3c(c(-c4ccccc4)nn3C)c(SC)c2C(=O)O)cc1
InChIInChI=1S/C22H19N3O3S/c1-25-21-16(19(24-25)13-7-5-4-6-8-13)20(29-3)17(22(26)27)18(23-21)14-9-11-15(28-2)12-10-14/h4-12H,1-3H3,(H,26,27)
InChIKeyZYEOFKJDOORPIH-UHFFFAOYSA-N
XLogP4.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 58962984
8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene
CID 71697009
1-methyl-6-methylsulfanyl-3,4-diphenylpyrazolo[5,4-b]pyridine
CID 169488969
6-(4-methoxyphenyl)-2-methyl-5-phenylpyridazin-3-one
CID 59651906
5-chloro-1-(4-methoxyphenyl)-3-phenylpyrazole-4-carboxylic acid
CID 82364034
3-(4-cyanophenyl)-1-(4-methoxyphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3849112
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
2,3-bis(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 95560580
2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
CID 3730701
(1,4-dimethyl-3-phenylpyrazolo[5,4-b]pyridin-6-yl) N,N-dimethylcarbamate
CID 4648895
3-(4-methoxyphenyl)-5,11-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507280

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 169489009) is 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is COc1ccc(-c2nc3c(c(-c4ccccc4)nn3C)c(SC)c2C(=O)O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is ZYEOFKJDOORPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-25-21-16(19(24-25)13-7-5-4-6-8-13)20(29-3)17(22(26)27)18(23-21)14-9-11-15(28-2)12-10-14/h4-12H,1-3H3,(H,26,27).
What are the key properties of 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 169489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).