6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid

C16H16N4O3 — CID 136590683

IUPAC6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCc1nocc1C=Cc1cc(C(=O)O)c2c(C)nn(C)c2n1
InChIInChI=1S/C16H16N4O3/c1-4-13-10(8-23-19-13)5-6-11-7-12(16(21)22)14-9(2)18-20(3)15(14)17-11/h5-8H,4H2,1-3H3,(H,21,22)
InChIKeyJQCSHTLXBBLPSU-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.70
Rot. Bonds4

About 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid

6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 136590683) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID136590683
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCc1nocc1C=Cc1cc(C(=O)O)c2c(C)nn(C)c2n1
InChIInChI=1S/C16H16N4O3/c1-4-13-10(8-23-19-13)5-6-11-7-12(16(21)22)14-9(2)18-20(3)15(14)17-11/h5-8H,4H2,1-3H3,(H,21,22)
InChIKeyJQCSHTLXBBLPSU-UHFFFAOYSA-N
XLogP2.70
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 136590683) is 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid is CCc1nocc1C=Cc1cc(C(=O)O)c2c(C)nn(C)c2n1.
What is the InChIKey of 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is JQCSHTLXBBLPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-4-13-10(8-23-19-13)5-6-11-7-12(16(21)22)14-9(2)18-20(3)15(14)17-11/h5-8H,4H2,1-3H3,(H,21,22).
What are the key properties of 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-ethyl-1,2-oxazol-4-yl)ethenyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 136590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).