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

C22H19FN6O4 — CID 46426323

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

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46426323) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• PubChem CID: 46426323
• Molecular Formula: C22H19FN6O4
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• SMILES: CC(c1ccc(F)cc1)N(C)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C22H19FN6O4/c1-14(15-7-9-16(23)10-8-15)26(2)20(30)12-27-13-24-21-17(22(27)31)11-25-28(21)18-5-3-4-6-19(18)29(32)33/h3-11,13-14H,12H2,1-2H3
• InChIKey: YPEBINJBPFTHQN-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 116.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
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-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46426323) is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

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

The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CC(c1ccc(F)cc1)N(C)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.

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

The InChIKey is YPEBINJBPFTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-14(15-7-9-16(23)10-8-15)26(2)20(30)12-27-13-24-21-17(22(27)31)11-25-28(21)18-5-3-4-6-19(18)29(32)33/h3-11,13-14H,12H2,1-2H3.

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

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 450.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46426323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).