ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

C26H25N3O4 — CID 155684642

About ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 155684642) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
• PubChem CID: 155684642
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(CC(=O)OC)cc2)nc2n[nH]c(-c3ccc(CC)cc3)c12
• InChI: InChI=1S/C26H25N3O4/c1-4-16-6-12-19(13-7-16)24-23-20(26(31)33-5-2)15-21(27-25(23)29-28-24)18-10-8-17(9-11-18)14-22(30)32-3/h6-13,15H,4-5,14H2,1-3H3,(H,27,28,29)
• InChIKey: WXQOUAWWMJYBOT-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?

The IUPAC name of ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 155684642) is ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

What is the SMILES notation for ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?

The canonical SMILES for ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(CC(=O)OC)cc2)nc2n[nH]c(-c3ccc(CC)cc3)c12.

What is the InChIKey of ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?

The InChIKey is WXQOUAWWMJYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-16-6-12-19(13-7-16)24-23-20(26(31)33-5-2)15-21(27-25(23)29-28-24)18-10-8-17(9-11-18)14-22(30)32-3/h6-13,15H,4-5,14H2,1-3H3,(H,27,28,29).

What are the key properties of ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?

ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 155684642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).