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

C16H16N4O3 — CID 136590679

IUPAC1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCC(C)n1ncc2c(C(=O)O)cc(C=Cc3cocn3)nc21
InChIInChI=1S/C16H16N4O3/c1-3-10(2)20-15-14(7-18-20)13(16(21)22)6-11(19-15)4-5-12-8-23-9-17-12/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyVHERXNJOKIROLD-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.26
Rot. Bonds5

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

1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 136590679) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID136590679
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCC(C)n1ncc2c(C(=O)O)cc(C=Cc3cocn3)nc21
InChIInChI=1S/C16H16N4O3/c1-3-10(2)20-15-14(7-18-20)13(16(21)22)6-11(19-15)4-5-12-8-23-9-17-12/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyVHERXNJOKIROLD-UHFFFAOYSA-N
XLogP3.26
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 136590679) is 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is CCC(C)n1ncc2c(C(=O)O)cc(C=Cc3cocn3)nc21.
What is the InChIKey of 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is VHERXNJOKIROLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-10(2)20-15-14(7-18-20)13(16(21)22)6-11(19-15)4-5-12-8-23-9-17-12/h4-10H,3H2,1-2H3,(H,21,22).
What are the key properties of 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid?
1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-[2-(1,3-oxazol-4-yl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 136590679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).