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

C17H18F7N7O2S — CID 4768567

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

2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4768567) has the molecular formula C17H18F7N7O2S and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
• PubChem CID: 4768567
• Molecular Formula: C17H18F7N7O2S
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
• SMILES: CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N1N=C(C)CC1(O)C(F)(F)F
• InChI: InChI=1S/C17H18F7N7O2S/c1-3-29-11(6-30-10(14(20)21)4-9(28-30)13(18)19)25-26-15(29)34-7-12(32)31-16(33,17(22,23)24)5-8(2)27-31/h4,13-14,33H,3,5-7H2,1-2H3
• InChIKey: AURQAYIMZBKQFT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4768567) is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

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

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

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

The InChIKey is AURQAYIMZBKQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F7N7O2S/c1-3-29-11(6-30-10(14(20)21)4-9(28-30)13(18)19)25-26-15(29)34-7-12(32)31-16(33,17(22,23)24)5-8(2)27-31/h4,13-14,33H,3,5-7H2,1-2H3.

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

2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 517.43 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4768567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).