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

C24H20N8O5 — CID 41241984

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

4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide (PubChem CID 41241984) has the molecular formula C24H20N8O5 and a molecular weight of 500.48 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide
• PubChem CID: 41241984
• Molecular Formula: C24H20N8O5
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.16
• IUPAC Name: 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide
• SMILES: COc1cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C24H20N8O5/c1-14-9-21(28-24(33)16-10-19(36-2)20(37-3)11-18(16)32(34)35)31(29-14)23-17-12-27-30(22(17)25-13-26-23)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,28,33)
• InChIKey: ISJPZZITNIJOSA-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 152.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide (CID 41241984) is 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide.

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

The canonical SMILES for 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide is COc1cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)c([N+](=O)[O-])cc1OC.

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

The InChIKey is ISJPZZITNIJOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O5/c1-14-9-21(28-24(33)16-10-19(36-2)20(37-3)11-18(16)32(34)35)31(29-14)23-17-12-27-30(22(17)25-13-26-23)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,28,33).

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

4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 500.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 41241984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).