N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide

C21H17ClFN5O3 — CID 22425354

About N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide

N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 22425354) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
• PubChem CID: 22425354
• Molecular Formula: C21H17ClFN5O3
• Molecular Weight: 441.85 g/mol
• Exact Mass: 441.10
• IUPAC Name: N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
• SMILES: Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C21H17ClFN5O3/c1-26-11-17-19(25-26)20(30)28(10-13-6-8-14(23)9-7-13)21(31)27(17)12-18(29)24-16-5-3-2-4-15(16)22/h2-9,11H,10,12H2,1H3,(H,24,29)
• InChIKey: MUWRIFRVSKUHGK-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.85
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide (CID 22425354) is N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide is Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?

The InChIKey is MUWRIFRVSKUHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-26-11-17-19(25-26)20(30)28(10-13-6-8-14(23)9-7-13)21(31)27(17)12-18(29)24-16-5-3-2-4-15(16)22/h2-9,11H,10,12H2,1H3,(H,24,29).

What are the key properties of N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?

N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 441.85 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 22425354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).