3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid

C17H17N3O3 — CID 25248221

IUPAC3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid
SMILESCc1cc(=O)n(CCC(=O)O)c2nn(Cc3ccccc3)cc12
InChIInChI=1S/C17H17N3O3/c1-12-9-15(21)20(8-7-16(22)23)17-14(12)11-19(18-17)10-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,22,23)
InChIKeyAOUUHCGLVLMLNX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.03
Rot. Bonds5

About 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid

3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid (PubChem CID 25248221) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid
PubChem CID25248221
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid
SMILESCc1cc(=O)n(CCC(=O)O)c2nn(Cc3ccccc3)cc12
InChIInChI=1S/C17H17N3O3/c1-12-9-15(21)20(8-7-16(22)23)17-14(12)11-19(18-17)10-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,22,23)
InChIKeyAOUUHCGLVLMLNX-UHFFFAOYSA-N
XLogP2.03
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid?
The IUPAC name of 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid (CID 25248221) is 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid?
The canonical SMILES for 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid is Cc1cc(=O)n(CCC(=O)O)c2nn(Cc3ccccc3)cc12.
What is the InChIKey of 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid?
The InChIKey is AOUUHCGLVLMLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-9-15(21)20(8-7-16(22)23)17-14(12)11-19(18-17)10-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,22,23).
What are the key properties of 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid?
3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-4-methyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid is sourced from PubChem (CID 25248221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).