1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C24H32BClN2O2 — CID 89498342

About 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 89498342) has the molecular formula C24H32BClN2O2 and a molecular weight of 426.80 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 89498342
• Molecular Formula: C24H32BClN2O2
• Molecular Weight: 426.80 g/mol
• Exact Mass: 426.22
• IUPAC Name: 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC1(C)CCC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C24H32BClN2O2/c1-22(2)12-11-18(21(13-22)17-7-9-20(26)10-8-17)15-28-16-19(14-27-28)25-29-23(3,4)24(5,6)30-25/h7-10,14,16H,11-13,15H2,1-6H3
• InChIKey: ABHVAYMNLJQIKW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 89498342) is 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)CCC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is ABHVAYMNLJQIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BClN2O2/c1-22(2)12-11-18(21(13-22)17-7-9-20(26)10-8-17)15-28-16-19(14-27-28)25-29-23(3,4)24(5,6)30-25/h7-10,14,16H,11-13,15H2,1-6H3.

What are the key properties of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 426.80 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 89498342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).