1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H16F7N7O2S — CID 4769136

About 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4769136) has the molecular formula C16H16F7N7O2S and a molecular weight of 503.40 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 4769136
• Molecular Formula: C16H16F7N7O2S
• Molecular Weight: 503.40 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: CCn1c(SCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1
• InChI: InChI=1S/C16H16F7N7O2S/c1-3-29-12(7-4-9(16(21,22)23)28(2)26-7)24-25-14(29)33-6-10(31)30-15(32,13(19)20)5-8(27-30)11(17)18/h4,11,13,32H,3,5-6H2,1-2H3
• InChIKey: WIMGLCXHSLMUJC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4769136) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1.

What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is WIMGLCXHSLMUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F7N7O2S/c1-3-29-12(7-4-9(16(21,22)23)28(2)26-7)24-25-14(29)33-6-10(31)30-15(32,13(19)20)5-8(27-30)11(17)18/h4,11,13,32H,3,5-6H2,1-2H3.

What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 503.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4769136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).