5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole

C27H23F3N4O2 — CID 68512676

About 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole

5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole (PubChem CID 68512676) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole
• PubChem CID: 68512676
• Molecular Formula: C27H23F3N4O2
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.18
• IUPAC Name: 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole
• SMILES: Cc1ccc(Cn2nc(-c3nc(C4(OC(F)(F)F)C=CC(c5ccccc5)=CC4)no3)cc2C)cc1
• InChI: InChI=1S/C27H23F3N4O2/c1-18-8-10-20(11-9-18)17-34-19(2)16-23(32-34)24-31-25(33-35-24)26(36-27(28,29)30)14-12-22(13-15-26)21-6-4-3-5-7-21/h3-14,16H,15,17H2,1-2H3
• InChIKey: GSPKTJZVYUFXET-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole?

The IUPAC name of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole (CID 68512676) is 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole is Cc1ccc(Cn2nc(-c3nc(C4(OC(F)(F)F)C=CC(c5ccccc5)=CC4)no3)cc2C)cc1.

What is the InChIKey of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole?

The InChIKey is GSPKTJZVYUFXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-18-8-10-20(11-9-18)17-34-19(2)16-23(32-34)24-31-25(33-35-24)26(36-27(28,29)30)14-12-22(13-15-26)21-6-4-3-5-7-21/h3-14,16H,15,17H2,1-2H3.

What are the key properties of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole?

5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole has a molecular weight of 492.50 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 68512676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).