5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one

C36H42N4O3 — CID 139839352

About 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one

5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 139839352) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
• PubChem CID: 139839352
• Molecular Formula: C36H42N4O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.33
• IUPAC Name: 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
• SMILES: CCCCCOc1ccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2CC)C2C(=O)N(c3ccc(C)cc3)N=C2CC)cc1
• InChI: InChI=1S/C36H42N4O3/c1-6-9-10-23-43-29-21-15-26(16-22-29)32(33-30(7-2)37-39(35(33)41)27-17-11-24(4)12-18-27)34-31(8-3)38-40(36(34)42)28-19-13-25(5)14-20-28/h11-22,32-34H,6-10,23H2,1-5H3
• InChIKey: QTKNFWYIWMTUCS-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 74.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?

The IUPAC name of 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one (CID 139839352) is 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one.

What is the SMILES notation for 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?

The canonical SMILES for 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one is CCCCCOc1ccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2CC)C2C(=O)N(c3ccc(C)cc3)N=C2CC)cc1.

What is the InChIKey of 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?

The InChIKey is QTKNFWYIWMTUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-6-9-10-23-43-29-21-15-26(16-22-29)32(33-30(7-2)37-39(35(33)41)27-17-11-24(4)12-18-27)34-31(8-3)38-40(36(34)42)28-19-13-25(5)14-20-28/h11-22,32-34H,6-10,23H2,1-5H3.

What are the key properties of 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?

5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 578.76 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 139839352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).