N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C20H16N6O5 — CID 46426301

About N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46426301) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• PubChem CID: 46426301
• Molecular Formula: C20H16N6O5
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.12
• IUPAC Name: N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• SMILES: COc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)c1
• InChI: InChI=1S/C20H16N6O5/c1-31-14-6-4-5-13(9-14)23-18(27)11-24-12-21-19-15(20(24)28)10-22-25(19)16-7-2-3-8-17(16)26(29)30/h2-10,12H,11H2,1H3,(H,23,27)
• InChIKey: FWSOJTSXKIADMZ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 134.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	2.14
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 N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The IUPAC name of N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46426301) is N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

What is the SMILES notation for N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The canonical SMILES for N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is COc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)c1.

What is the InChIKey of N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The InChIKey is FWSOJTSXKIADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-31-14-6-4-5-13(9-14)23-18(27)11-24-12-21-19-15(20(24)28)10-22-25(19)16-7-2-3-8-17(16)26(29)30/h2-10,12H,11H2,1H3,(H,23,27).

What are the key properties of N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 420.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46426301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).