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

C25H20N6O4 — CID 46435844

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

N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46435844) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• PubChem CID: 46435844
• Molecular Formula: C25H20N6O4
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.15
• IUPAC Name: N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• SMILES: CC(NC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)c1cccc2ccccc12
• InChI: InChI=1S/C25H20N6O4/c1-16(18-10-6-8-17-7-2-3-9-19(17)18)28-23(32)14-29-15-26-24-20(25(29)33)13-27-30(24)21-11-4-5-12-22(21)31(34)35/h2-13,15-16H,14H2,1H3,(H,28,32)
• InChIKey: PAOHCUUGURZROV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The IUPAC name of N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46435844) is N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

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

The canonical SMILES for N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CC(NC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)c1cccc2ccccc12.

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

The InChIKey is PAOHCUUGURZROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4/c1-16(18-10-6-8-17-7-2-3-9-19(17)18)28-23(32)14-29-15-26-24-20(25(29)33)13-27-30(24)21-11-4-5-12-22(21)31(34)35/h2-13,15-16H,14H2,1H3,(H,28,32).

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

N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 468.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46435844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).