2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide

C16H17N7O4 — CID 41493030

About 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 41493030) has the molecular formula C16H17N7O4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
• PubChem CID: 41493030
• Molecular Formula: C16H17N7O4
• Molecular Weight: 371.36 g/mol
• Exact Mass: 371.13
• IUPAC Name: 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
• SMILES: Cn1ncc2c(=O)n(CC(=O)NCCNc3ccc([N+](=O)[O-])cc3)cnc21
• InChI: InChI=1S/C16H17N7O4/c1-21-15-13(8-20-21)16(25)22(10-19-15)9-14(24)18-7-6-17-11-2-4-12(5-3-11)23(26)27/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,24)
• InChIKey: IAOQOWDZYRHKAV-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.36
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

The IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide (CID 41493030) is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide.

What is the SMILES notation for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

The canonical SMILES for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide is Cn1ncc2c(=O)n(CC(=O)NCCNc3ccc([N+](=O)[O-])cc3)cnc21.

What is the InChIKey of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

The InChIKey is IAOQOWDZYRHKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O4/c1-21-15-13(8-20-21)16(25)22(10-19-15)9-14(24)18-7-6-17-11-2-4-12(5-3-11)23(26)27/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,24).

What are the key properties of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 371.36 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 41493030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).