4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C14H18N4O3 — CID 115937581

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(N3CCCC3CO)c12
InChIInChI=1S/C14H18N4O3/c1-8-11-12(18-5-3-4-9(18)7-19)10(14(20)21)6-15-13(11)17(2)16-8/h6,9,19H,3-5,7H2,1-2H3,(H,20,21)
InChIKeyFFBYQUSGPRUIJW-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.94
Rot. Bonds3

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 115937581) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID115937581
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(N3CCCC3CO)c12
InChIInChI=1S/C14H18N4O3/c1-8-11-12(18-5-3-4-9(18)7-19)10(14(20)21)6-15-13(11)17(2)16-8/h6,9,19H,3-5,7H2,1-2H3,(H,20,21)
InChIKeyFFBYQUSGPRUIJW-UHFFFAOYSA-N
XLogP0.94
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 115937581) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(N3CCCC3CO)c12.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is FFBYQUSGPRUIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8-11-12(18-5-3-4-9(18)7-19)10(14(20)21)6-15-13(11)17(2)16-8/h6,9,19H,3-5,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 115937581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).