2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C22H20F3N5O3 — CID 19550598

About 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19550598) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• PubChem CID: 19550598
• Molecular Formula: C22H20F3N5O3
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1cnn(C23CC4CC(CC(c5nnc(-c6cccc(C(F)(F)F)c6)o5)(C4)C2)C3)c1
• InChI: InChI=1S/C22H20F3N5O3/c23-22(24,25)16-3-1-2-15(5-16)18-27-28-19(33-18)20-6-13-4-14(7-20)9-21(8-13,12-20)29-11-17(10-26-29)30(31)32/h1-3,5,10-11,13-14H,4,6-9,12H2
• InChIKey: JGPQHZWUJDGNKR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19550598) is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(C23CC4CC(CC(c5nnc(-c6cccc(C(F)(F)F)c6)o5)(C4)C2)C3)c1.

What is the InChIKey of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

The InChIKey is JGPQHZWUJDGNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)16-3-1-2-15(5-16)18-27-28-19(33-18)20-6-13-4-14(7-20)9-21(8-13,12-20)29-11-17(10-26-29)30(31)32/h1-3,5,10-11,13-14H,4,6-9,12H2.

What are the key properties of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 459.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).