N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide

C24H20IN7O2 — CID 136604366

About N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide (PubChem CID 136604366) has the molecular formula C24H20IN7O2 and a molecular weight of 565.38 g/mol. Its IUPAC name is N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide
• PubChem CID: 136604366
• Molecular Formula: C24H20IN7O2
• Molecular Weight: 565.38 g/mol
• Exact Mass: 565.07
• IUPAC Name: N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide
• SMILES: Cc1cc(NC(=O)c2ccccc2I)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1
• InChI: InChI=1S/C24H20IN7O2/c1-13-7-6-10-19(15(13)3)31-21-17(12-26-31)23(34)29-24(28-21)32-20(11-14(2)30-32)27-22(33)16-8-4-5-9-18(16)25/h4-12H,1-3H3,(H,27,33)(H,28,29,34)
• InChIKey: FDINPWULWWXFFG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide?

The IUPAC name of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide (CID 136604366) is N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide.

What is the SMILES notation for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide?

The canonical SMILES for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide is Cc1cc(NC(=O)c2ccccc2I)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1.

What is the InChIKey of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide?

The InChIKey is FDINPWULWWXFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN7O2/c1-13-7-6-10-19(15(13)3)31-21-17(12-26-31)23(34)29-24(28-21)32-20(11-14(2)30-32)27-22(33)16-8-4-5-9-18(16)25/h4-12H,1-3H3,(H,27,33)(H,28,29,34).

What are the key properties of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide?

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide has a molecular weight of 565.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide is sourced from PubChem (CID 136604366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).