2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C29H25ClFN3O5 — CID 58358079

About 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358079) has the molecular formula C29H25ClFN3O5 and a molecular weight of 549.99 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

• Compound Name: 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
• PubChem CID: 58358079
• Molecular Formula: C29H25ClFN3O5
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.15
• IUPAC Name: 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
• SMILES: COc1cccc(Cc2c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc(=O)n2Cc2cc(OC)cc(OC)c2)c1
• InChI: InChI=1S/C29H25ClFN3O5/c1-37-20-6-4-5-17(9-20)12-26-28-24(32-34(29(28)36)25-8-7-19(31)13-23(25)30)15-27(35)33(26)16-18-10-21(38-2)14-22(11-18)39-3/h4-11,13-15,32H,12,16H2,1-3H3
• InChIKey: AQXOWNGNGHFAJE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

The IUPAC name of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358079) is 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COc1cccc(Cc2c3c(=O)n(-c4ccc(F)cc4Cl)[nH]c3cc(=O)n2Cc2cc(OC)cc(OC)c2)c1.

What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

The InChIKey is AQXOWNGNGHFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O5/c1-37-20-6-4-5-17(9-20)12-26-28-24(32-34(29(28)36)25-8-7-19(31)13-23(25)30)15-27(35)33(26)16-18-10-21(38-2)14-22(11-18)39-3/h4-11,13-15,32H,12,16H2,1-3H3.

What are the key properties of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 549.99 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).