1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one

C14H11F3N4O2S — CID 158800038

About 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one

1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one (PubChem CID 158800038) has the molecular formula C14H11F3N4O2S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one
• PubChem CID: 158800038
• Molecular Formula: C14H11F3N4O2S
• Molecular Weight: 356.33 g/mol
• Exact Mass: 356.06
• IUPAC Name: 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one
• SMILES: CCC(=O)c1ccnn1Cc1ccc(-c2noc(C(F)(F)F)n2)s1
• InChI: InChI=1S/C14H11F3N4O2S/c1-2-10(22)9-5-6-18-21(9)7-8-3-4-11(24-8)12-19-13(23-20-12)14(15,16)17/h3-6H,2,7H2,1H3
• InChIKey: ITJFHVGFYXMSPN-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.33
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one?

The IUPAC name of 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one (CID 158800038) is 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one.

What is the SMILES notation for 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one?

The canonical SMILES for 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one is CCC(=O)c1ccnn1Cc1ccc(-c2noc(C(F)(F)F)n2)s1.

What is the InChIKey of 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one?

The InChIKey is ITJFHVGFYXMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S/c1-2-10(22)9-5-6-18-21(9)7-8-3-4-11(24-8)12-19-13(23-20-12)14(15,16)17/h3-6H,2,7H2,1H3.

What are the key properties of 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one?

1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one has a molecular weight of 356.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 158800038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).