3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

C12H15N3O3 — CID 39869734

IUPAC3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
SMILESCc1nc2c(c(C)c1CCC(=O)O)c(=O)[nH]n2C
InChIInChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)14-15(11)3/h4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyMZDLHLPASORXEY-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.90
Rot. Bonds3

About 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid (PubChem CID 39869734) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
PubChem CID39869734
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
SMILESCc1nc2c(c(C)c1CCC(=O)O)c(=O)[nH]n2C
InChIInChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)14-15(11)3/h4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyMZDLHLPASORXEY-UHFFFAOYSA-N
XLogP0.90
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid?
The IUPAC name of 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid (CID 39869734) is 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid?
The canonical SMILES for 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid is Cc1nc2c(c(C)c1CCC(=O)O)c(=O)[nH]n2C.
What is the InChIKey of 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid?
The InChIKey is MZDLHLPASORXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)14-15(11)3/h4-5H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid?
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 39869734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).