1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid

C11H9N5O2S2 — CID 115937699

IUPAC1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(Sc3nncs3)c12
InChIInChI=1S/C11H9N5O2S2/c1-5-7-8(20-11-14-13-4-19-11)6(10(17)18)3-12-9(7)16(2)15-5/h3-4H,1-2H3,(H,17,18)
InChIKeyJHRZTJWLTQCHCU-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.98
Rot. Bonds3

About 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937699) has the molecular formula C11H9N5O2S2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937699
Molecular FormulaC11H9N5O2S2
Molecular Weight307.36 g/mol
Exact Mass307.02
IUPAC Name1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(Sc3nncs3)c12
InChIInChI=1S/C11H9N5O2S2/c1-5-7-8(20-11-14-13-4-19-11)6(10(17)18)3-12-9(7)16(2)15-5/h3-4H,1-2H3,(H,17,18)
InChIKeyJHRZTJWLTQCHCU-UHFFFAOYSA-N
XLogP1.98
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937699) is 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(Sc3nncs3)c12.
What is the InChIKey of 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is JHRZTJWLTQCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S2/c1-5-7-8(20-11-14-13-4-19-11)6(10(17)18)3-12-9(7)16(2)15-5/h3-4H,1-2H3,(H,17,18).
What are the key properties of 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 307.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).