[2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

C21H20N4O2S2 — CID 59179866

About [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate

[2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 59179866) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

• Compound Name: [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
• PubChem CID: 59179866
• Molecular Formula: C21H20N4O2S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.10
• IUPAC Name: [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate
• SMILES: CC(C)C(C)Sc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1
• InChI: InChI=1S/C21H20N4O2S2/c1-13(2)14(3)29-18-10-9-16-19(15-7-5-4-6-8-15)24-25(20(16)23-18)21-22-17(11-28-21)27-12-26/h4-14H,1-3H3
• InChIKey: VCONXFZLOMHNOS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?

The IUPAC name of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate (CID 59179866) is [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate.

What is the SMILES notation for [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?

The canonical SMILES for [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is CC(C)C(C)Sc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1.

What is the InChIKey of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?

The InChIKey is VCONXFZLOMHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13(2)14(3)29-18-10-9-16-19(15-7-5-4-6-8-15)24-25(20(16)23-18)21-22-17(11-28-21)27-12-26/h4-14H,1-3H3.

What are the key properties of [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate?

[2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 424.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(3-methylbutan-2-ylsulfanyl)-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).