2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide

C26H20N8O3 — CID 135880901

About 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide

2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide (PubChem CID 135880901) has the molecular formula C26H20N8O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide
• PubChem CID: 135880901
• Molecular Formula: C26H20N8O3
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide
• SMILES: Cc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C(=O)c4c[nH]c5ccccc45)nc32)c1
• InChI: InChI=1S/C26H20N8O3/c1-14-6-5-7-16(10-14)33-23-19(13-28-33)24(36)31-26(30-23)34-21(11-15(2)32-34)29-25(37)22(35)18-12-27-20-9-4-3-8-17(18)20/h3-13,27H,1-2H3,(H,29,37)(H,30,31,36)
• InChIKey: QDCJPELDBABXOM-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 143.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide?

The IUPAC name of 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide (CID 135880901) is 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide.

What is the SMILES notation for 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide?

The canonical SMILES for 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide is Cc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C(=O)c4c[nH]c5ccccc45)nc32)c1.

What is the InChIKey of 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide?

The InChIKey is QDCJPELDBABXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O3/c1-14-6-5-7-16(10-14)33-23-19(13-28-33)24(36)31-26(30-23)34-21(11-15(2)32-34)29-25(37)22(35)18-12-27-20-9-4-3-8-17(18)20/h3-13,27H,1-2H3,(H,29,37)(H,30,31,36).

What are the key properties of 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide?

2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide has a molecular weight of 492.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 135880901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).