1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone

C40H32Cl2N4O6 — CID 71482430

About 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone

1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone (PubChem CID 71482430) has the molecular formula C40H32Cl2N4O6 and a molecular weight of 735.62 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone
• PubChem CID: 71482430
• Molecular Formula: C40H32Cl2N4O6
• Molecular Weight: 735.62 g/mol
• Exact Mass: 734.17
• IUPAC Name: 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1ccc(OCCCCOc2ccc(C(=O)c3cn(-c4cccc(Cl)c4)nc3C(C)=O)cc2)cc1
• InChI: InChI=1S/C40H32Cl2N4O6/c1-25(47)37-35(23-45(43-37)31-9-5-7-29(41)21-31)39(49)27-11-15-33(16-12-27)51-19-3-4-20-52-34-17-13-28(14-18-34)40(50)36-24-46(44-38(36)26(2)48)32-10-6-8-30(42)22-32/h5-18,21-24H,3-4,19-20H2,1-2H3
• InChIKey: HEJXYWREAYBBRH-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.62
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone?

The IUPAC name of 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone (CID 71482430) is 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1ccc(OCCCCOc2ccc(C(=O)c3cn(-c4cccc(Cl)c4)nc3C(C)=O)cc2)cc1.

What is the InChIKey of 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone?

The InChIKey is HEJXYWREAYBBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N4O6/c1-25(47)37-35(23-45(43-37)31-9-5-7-29(41)21-31)39(49)27-11-15-33(16-12-27)51-19-3-4-20-52-34-17-13-28(14-18-34)40(50)36-24-46(44-38(36)26(2)48)32-10-6-8-30(42)22-32/h5-18,21-24H,3-4,19-20H2,1-2H3.

What are the key properties of 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone?

1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone has a molecular weight of 735.62 g/mol, XLogP of 8.47, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[4-[3-acetyl-1-(3-chlorophenyl)pyrazole-4-carbonyl]phenoxy]butoxy]benzoyl]-1-(3-chlorophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 71482430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).