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

C29H26N4O4S — CID 155684797

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

ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 155684797) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
• PubChem CID: 155684797
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Cc3cccnc3)cc2)nc2n[nH]c(-c3ccc(CC)cc3)c12
• InChI: InChI=1S/C29H26N4O4S/c1-3-19-7-9-22(10-8-19)27-26-24(29(34)37-4-2)16-25(31-28(26)33-32-27)21-11-13-23(14-12-21)38(35,36)18-20-6-5-15-30-17-20/h5-17H,3-4,18H2,1-2H3,(H,31,32,33)
• InChIKey: OFXCUWZSKLGOPZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 155684797) is ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

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

The canonical SMILES for ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Cc3cccnc3)cc2)nc2n[nH]c(-c3ccc(CC)cc3)c12.

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

The InChIKey is OFXCUWZSKLGOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-3-19-7-9-22(10-8-19)27-26-24(29(34)37-4-2)16-25(31-28(26)33-32-27)21-11-13-23(14-12-21)38(35,36)18-20-6-5-15-30-17-20/h5-17H,3-4,18H2,1-2H3,(H,31,32,33).

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

ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 526.62 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 155684797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).