1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde

C16H10F10N2O3S — CID 86644482

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde (PubChem CID 86644482) has the molecular formula C16H10F10N2O3S and a molecular weight of 500.31 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde
• PubChem CID: 86644482
• Molecular Formula: C16H10F10N2O3S
• Molecular Weight: 500.31 g/mol
• Exact Mass: 500.03
• IUPAC Name: 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde
• SMILES: Cc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(F)(F)F)cc2C=O)cc1SCC(F)(F)F
• InChI: InChI=1S/C16H10F10N2O3S/c1-7-2-9(17)10(4-11(7)32-6-14(19,20)21)28-8(5-29)3-12(27-28)30-15(22,23)13(18)31-16(24,25)26/h2-5,13H,6H2,1H3
• InChIKey: KMPDGYXPEFBCJY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.31
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde?

The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde (CID 86644482) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde.

What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde?

The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(F)(F)F)cc2C=O)cc1SCC(F)(F)F.

What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde?

The InChIKey is KMPDGYXPEFBCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F10N2O3S/c1-7-2-9(17)10(4-11(7)32-6-14(19,20)21)28-8(5-29)3-12(27-28)30-15(22,23)13(18)31-16(24,25)26/h2-5,13H,6H2,1H3.

What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde?

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde has a molecular weight of 500.31 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazole-5-carbaldehyde is sourced from PubChem (CID 86644482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).