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

C22H18F2N6O5 — CID 55643441

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

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 55643441) has the molecular formula C22H18F2N6O5 and a molecular weight of 484.42 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• PubChem CID: 55643441
• Molecular Formula: C22H18F2N6O5
• Molecular Weight: 484.42 g/mol
• Exact Mass: 484.13
• IUPAC Name: N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• SMILES: CN(Cc1ccc(OC(F)F)cc1)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C22H18F2N6O5/c1-27(11-14-6-8-15(9-7-14)35-22(23)24)19(31)12-28-13-25-20-16(21(28)32)10-26-29(20)17-4-2-3-5-18(17)30(33)34/h2-10,13,22H,11-12H2,1H3
• InChIKey: GEGKUCAFYUYUPR-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 125.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
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-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 55643441) is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

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

The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.

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

The InChIKey is GEGKUCAFYUYUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O5/c1-27(11-14-6-8-15(9-7-14)35-22(23)24)19(31)12-28-13-25-20-16(21(28)32)10-26-29(20)17-4-2-3-5-18(17)30(33)34/h2-10,13,22H,11-12H2,1H3.

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

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 484.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 55643441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).