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

C24H24N6O6 — CID 42391764

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

2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 42391764) has the molecular formula C24H24N6O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
• PubChem CID: 42391764
• Molecular Formula: C24H24N6O6
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)cc1OC
• InChI: InChI=1S/C24H24N6O6/c1-35-20-8-5-17(11-21(20)36-2)12-22(31)25-9-10-29-23-19(13-27-29)24(32)28(15-26-23)14-16-3-6-18(7-4-16)30(33)34/h3-8,11,13,15H,9-10,12,14H2,1-2H3,(H,25,31)
• InChIKey: JFIAWSYHXVWSGD-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 143.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 42391764) is 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide is COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)cc1OC.

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

The InChIKey is JFIAWSYHXVWSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6/c1-35-20-8-5-17(11-21(20)36-2)12-22(31)25-9-10-29-23-19(13-27-29)24(32)28(15-26-23)14-16-3-6-18(7-4-16)30(33)34/h3-8,11,13,15H,9-10,12,14H2,1-2H3,(H,25,31).

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

2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 492.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 42391764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).