N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide

C28H22ClFN4O4 — CID 58358204

About N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide

N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide (PubChem CID 58358204) has the molecular formula C28H22ClFN4O4 and a molecular weight of 532.96 g/mol. Its IUPAC name is N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
• PubChem CID: 58358204
• Molecular Formula: C28H22ClFN4O4
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Cn2c(COc3ccc(F)cc3)c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)c1
• InChI: InChI=1S/C28H22ClFN4O4/c1-17(35)31-20-6-4-5-18(13-20)15-33-25(16-38-21-11-9-19(30)10-12-21)27-23(14-26(33)36)32-34(28(27)37)24-8-3-2-7-22(24)29/h2-14,32H,15-16H2,1H3,(H,31,35)
• InChIKey: SORCQEKUVWTRFV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide (CID 58358204) is N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide is CC(=O)Nc1cccc(Cn2c(COc3ccc(F)cc3)c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)c1.

What is the InChIKey of N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

The InChIKey is SORCQEKUVWTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O4/c1-17(35)31-20-6-4-5-18(13-20)15-33-25(16-38-21-11-9-19(30)10-12-21)27-23(14-26(33)36)32-34(28(27)37)24-8-3-2-7-22(24)29/h2-14,32H,15-16H2,1H3,(H,31,35).

What are the key properties of N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide?

N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide has a molecular weight of 532.96 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2-chlorophenyl)-4-[(4-fluorophenoxy)methyl]-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 58358204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).