[4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate

C19H23N3O3 — CID 136713782

About [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate

[4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate (PubChem CID 136713782) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate
• PubChem CID: 136713782
• Molecular Formula: C19H23N3O3
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.17
• IUPAC Name: [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate
• SMILES: CCn1nc2c(c1C)[C@H](c1cc(C)c(OC(C)=O)c(C)c1)CC(=O)N2
• InChI: InChI=1S/C19H23N3O3/c1-6-22-12(4)17-15(9-16(24)20-19(17)21-22)14-7-10(2)18(11(3)8-14)25-13(5)23/h7-8,15H,6,9H2,1-5H3,(H,20,21,24)/t15-/m0/s1
• InChIKey: BJSGIZLWOCNVGG-HNNXBMFYSA-N
• XLogP: 3.23
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate?

The IUPAC name of [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate (CID 136713782) is [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate.

What is the SMILES notation for [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate?

The canonical SMILES for [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate is CCn1nc2c(c1C)[C@H](c1cc(C)c(OC(C)=O)c(C)c1)CC(=O)N2.

What is the InChIKey of [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate?

The InChIKey is BJSGIZLWOCNVGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-6-22-12(4)17-15(9-16(24)20-19(17)21-22)14-7-10(2)18(11(3)8-14)25-13(5)23/h7-8,15H,6,9H2,1-5H3,(H,20,21,24)/t15-/m0/s1.

What are the key properties of [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate?

[4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate has a molecular weight of 341.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4S)-2-ethyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 136713782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).