1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C14H12N4O2S — CID 115937733

IUPAC1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(Sc3ccncc3)c12
InChIInChI=1S/C14H12N4O2S/c1-8-11-12(21-9-3-5-15-6-4-9)10(14(19)20)7-16-13(11)18(2)17-8/h3-7H,1-2H3,(H,19,20)
InChIKeyNQBZTJVNUXKSRK-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.52
Rot. Bonds3

About 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937733) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937733
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(Sc3ccncc3)c12
InChIInChI=1S/C14H12N4O2S/c1-8-11-12(21-9-3-5-15-6-4-9)10(14(19)20)7-16-13(11)18(2)17-8/h3-7H,1-2H3,(H,19,20)
InChIKeyNQBZTJVNUXKSRK-UHFFFAOYSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-4-thiophen-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937705
1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106921087
1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937699
1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 83907341
4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937711
1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 16782401
1,3-dimethyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106596785
1,3-dimethyl-4-(2-methylbutan-2-yloxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937444
6-methyl-4-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81237651
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 112580943
4-[cyclopropylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937637

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937733) is 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(Sc3ccncc3)c12.
What is the InChIKey of 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is NQBZTJVNUXKSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-11-12(21-9-3-5-15-6-4-9)10(14(19)20)7-16-13(11)18(2)17-8/h3-7H,1-2H3,(H,19,20).
What are the key properties of 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).