N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide

C17H12Cl4F4N4O3S — CID 54109430

About N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide

N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide (PubChem CID 54109430) has the molecular formula C17H12Cl4F4N4O3S and a molecular weight of 570.18 g/mol. Its IUPAC name is N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
• PubChem CID: 54109430
• Molecular Formula: C17H12Cl4F4N4O3S
• Molecular Weight: 570.18 g/mol
• Exact Mass: 567.93
• IUPAC Name: N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
• SMILES: COCCOCC(=O)Nc1c(SC(F)(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C17H12Cl4F4N4O3S/c1-31-2-3-32-7-12(30)27-15-14(33-17(20,21)25)11(6-26)28-29(15)13-9(18)4-8(5-10(13)19)16(22,23)24/h4-5H,2-3,7H2,1H3,(H,27,30)
• InChIKey: NGALOQIVHJHYRL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.18
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?

The IUPAC name of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide (CID 54109430) is N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide.

What is the SMILES notation for N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?

The canonical SMILES for N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)Nc1c(SC(F)(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?

The InChIKey is NGALOQIVHJHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4F4N4O3S/c1-31-2-3-32-7-12(30)27-15-14(33-17(20,21)25)11(6-26)28-29(15)13-9(18)4-8(5-10(13)19)16(22,23)24/h4-5H,2-3,7H2,1H3,(H,27,30).

What are the key properties of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?

N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide has a molecular weight of 570.18 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 54109430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).