4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one

C32H35Cl3N2O2 — CID 163554741

About 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one

4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one (PubChem CID 163554741) has the molecular formula C32H35Cl3N2O2 and a molecular weight of 586.00 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
• PubChem CID: 163554741
• Molecular Formula: C32H35Cl3N2O2
• Molecular Weight: 586.00 g/mol
• Exact Mass: 584.18
• IUPAC Name: 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
• SMILES: Cc1c(C(=O)CCCOCCC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C32H35Cl3N2O2/c1-20-30(29(38)3-2-11-39-12-10-32-17-21-13-22(18-32)15-23(14-21)19-32)36-37(28-9-8-26(34)16-27(28)35)31(20)24-4-6-25(33)7-5-24/h4-9,16,21-23H,2-3,10-15,17-19H2,1H3
• InChIKey: FMBPMLUAJLJANR-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.00
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?

The IUPAC name of 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one (CID 163554741) is 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one.

What is the SMILES notation for 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?

The canonical SMILES for 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one is Cc1c(C(=O)CCCOCCC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?

The InChIKey is FMBPMLUAJLJANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl3N2O2/c1-20-30(29(38)3-2-11-39-12-10-32-17-21-13-22(18-32)15-23(14-21)19-32)36-37(28-9-8-26(34)16-27(28)35)31(20)24-4-6-25(33)7-5-24/h4-9,16,21-23H,2-3,10-15,17-19H2,1H3.

What are the key properties of 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?

4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one has a molecular weight of 586.00 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one is sourced from PubChem (CID 163554741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).