3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline

C24H27ClN6O3 — CID 19330562

About 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline

3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (PubChem CID 19330562) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.

Molecular Properties

• Compound Name: 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
• PubChem CID: 19330562
• Molecular Formula: C24H27ClN6O3
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
• SMILES: Cc1c(N)cccc1-c1noc(CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)n1
• InChI: InChI=1S/C24H27ClN6O3/c1-13-17(4-3-5-18(13)26)21-27-19(34-29-21)11-23-7-15-6-16(8-23)10-24(9-15,12-23)30-14(2)20(25)22(28-30)31(32)33/h3-5,15-16H,6-12,26H2,1-2H3
• InChIKey: YJGPBHLRDLXLDN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 125.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

The IUPAC name of 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (CID 19330562) is 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.

What is the SMILES notation for 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

The canonical SMILES for 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is Cc1c(N)cccc1-c1noc(CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)n1.

What is the InChIKey of 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

The InChIKey is YJGPBHLRDLXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-13-17(4-3-5-18(13)26)21-27-19(34-29-21)11-23-7-15-6-16(8-23)10-24(9-15,12-23)30-14(2)20(25)22(28-30)31(32)33/h3-5,15-16H,6-12,26H2,1-2H3.

What are the key properties of 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline has a molecular weight of 482.97 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is sourced from PubChem (CID 19330562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).