4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide

C23H18N8O3 — CID 41241902

About 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide

4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 41241902) has the molecular formula C23H18N8O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide
• PubChem CID: 41241902
• Molecular Formula: C23H18N8O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.15
• IUPAC Name: 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n(-c2ncnc3c2cnn3-c2ccccc2)n1
• InChI: InChI=1S/C23H18N8O3/c1-14-8-9-16(11-19(14)31(33)34)23(32)27-20-10-15(2)28-30(20)22-18-12-26-29(21(18)24-13-25-22)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,32)
• InChIKey: ARAHUQOXDHWHMD-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide?

The IUPAC name of 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide (CID 41241902) is 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide.

What is the SMILES notation for 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide?

The canonical SMILES for 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide is Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n(-c2ncnc3c2cnn3-c2ccccc2)n1.

What is the InChIKey of 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide?

The InChIKey is ARAHUQOXDHWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O3/c1-14-8-9-16(11-19(14)31(33)34)23(32)27-20-10-15(2)28-30(20)22-18-12-26-29(21(18)24-13-25-22)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,32).

What are the key properties of 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide?

4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 454.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 41241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).