[6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone

C26H25N5O4S — CID 137031822

About [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone

[6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone (PubChem CID 137031822) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
• PubChem CID: 137031822
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
• SMILES: CS(=O)(=O)c1cccc(C=Cc2[nH]nc3nc(-c4ccc(O)cc4)cc(C(=O)N4CCNCC4)c23)c1
• InChI: InChI=1S/C26H25N5O4S/c1-36(34,35)20-4-2-3-17(15-20)5-10-22-24-21(26(33)31-13-11-27-12-14-31)16-23(28-25(24)30-29-22)18-6-8-19(32)9-7-18/h2-10,15-16,27,32H,11-14H2,1H3,(H,28,29,30)
• InChIKey: DINWJERPDOIZKK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?

The IUPAC name of [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone (CID 137031822) is [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone is CS(=O)(=O)c1cccc(C=Cc2[nH]nc3nc(-c4ccc(O)cc4)cc(C(=O)N4CCNCC4)c23)c1.

What is the InChIKey of [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?

The InChIKey is DINWJERPDOIZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-36(34,35)20-4-2-3-17(15-20)5-10-22-24-21(26(33)31-13-11-27-12-14-31)16-23(28-25(24)30-29-22)18-6-8-19(32)9-7-18/h2-10,15-16,27,32H,11-14H2,1H3,(H,28,29,30).

What are the key properties of [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?

[6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 503.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 137031822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).