3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid

C20H24N4O2 — CID 11617286

IUPAC3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid
SMILESCCn1ncc2c(-c3ccnc(C)c3)c(CCC(=O)O)c(C(C)C)nc21
InChIInChI=1S/C20H24N4O2/c1-5-24-20-16(11-22-24)18(14-8-9-21-13(4)10-14)15(6-7-17(25)26)19(23-20)12(2)3/h8-12H,5-7H2,1-4H3,(H,25,26)
InChIKeyPAHWWEJSUYXUHI-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.96
Rot. Bonds6

About 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid

3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid (PubChem CID 11617286) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid
PubChem CID11617286
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid
SMILESCCn1ncc2c(-c3ccnc(C)c3)c(CCC(=O)O)c(C(C)C)nc21
InChIInChI=1S/C20H24N4O2/c1-5-24-20-16(11-22-24)18(14-8-9-21-13(4)10-14)15(6-7-17(25)26)19(23-20)12(2)3/h8-12H,5-7H2,1-4H3,(H,25,26)
InChIKeyPAHWWEJSUYXUHI-UHFFFAOYSA-N
XLogP3.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid (CID 11617286) is 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid is CCn1ncc2c(-c3ccnc(C)c3)c(CCC(=O)O)c(C(C)C)nc21.
What is the InChIKey of 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
The InChIKey is PAHWWEJSUYXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-5-24-20-16(11-22-24)18(14-8-9-21-13(4)10-14)15(6-7-17(25)26)19(23-20)12(2)3/h8-12H,5-7H2,1-4H3,(H,25,26).
What are the key properties of 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid?
3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid has a molecular weight of 352.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-4-(2-methyl-4-pyridinyl)-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 11617286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).