4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C13H15N3O4S — CID 115937711

IUPAC4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOC(=O)CCSc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C13H15N3O4S/c1-7-10-11(21-5-4-9(17)20-3)8(13(18)19)6-14-12(10)16(2)15-7/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyTZVJWTFIBSSJSG-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.63
Rot. Bonds5

About 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937711) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937711
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOC(=O)CCSc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C13H15N3O4S/c1-7-10-11(21-5-4-9(17)20-3)8(13(18)19)6-14-12(10)16(2)15-7/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyTZVJWTFIBSSJSG-UHFFFAOYSA-N
XLogP1.63
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937733
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-(2-methylbutan-2-yloxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937444
1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937699
1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 112580943
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114987279
4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937653
4-[[2-(dimethylamino)-2-oxoethyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937542
4-hexoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937445
4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937618

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937711) is 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is COC(=O)CCSc1c(C(=O)O)cnc2c1c(C)nn2C.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is TZVJWTFIBSSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7-10-11(21-5-4-9(17)20-3)8(13(18)19)6-14-12(10)16(2)15-7/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).