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

C17H17F8N7O2S — CID 4768429

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4768429) has the molecular formula C17H17F8N7O2S and a molecular weight of 535.42 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 4768429
• Molecular Formula: C17H17F8N7O2S
• Molecular Weight: 535.42 g/mol
• Exact Mass: 535.10
• IUPAC Name: 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N1N=C(C(F)F)CC1(O)C(F)F
• InChI: InChI=1S/C17H17F8N7O2S/c1-2-30-10(5-31-9(14(22)23)3-7(28-31)12(18)19)26-27-16(30)35-6-11(33)32-17(34,15(24)25)4-8(29-32)13(20)21/h3,12-15,34H,2,4-6H2,1H3
• InChIKey: GTPXEVZDBOIXCI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	3.32
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-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4768429) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-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-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N1N=C(C(F)F)CC1(O)C(F)F.

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

The InChIKey is GTPXEVZDBOIXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F8N7O2S/c1-2-30-10(5-31-9(14(22)23)3-7(28-31)12(18)19)26-27-16(30)35-6-11(33)32-17(34,15(24)25)4-8(29-32)13(20)21/h3,12-15,34H,2,4-6H2,1H3.

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 535.42 g/mol, XLogP of 3.32, 10 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-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).