N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide

C₁₉H₂₄F₃N₅O₂S — CID 123651903

About N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide

N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide (PubChem CID 123651903) has the molecular formula C₁₉H₂₄F₃N₅O₂S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide
• PubChem CID: 123651903
• Molecular Formula: C₁₉H₂₄F₃N₅O₂S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.16
• IUPAC Name: N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide
• SMILES: CCN(C(=O)C(CSCCCC(F)(F)F)=NOC)c1cn(-c2cccnc2)nc1C
• InChI: InChI=1S/C19H24F3N5O2S/c1-4-26(17-12-27(24-14(17)2)15-7-5-9-23-11-15)18(28)16(25-29-3)13-30-10-6-8-19(20,21)22/h5,7,9,11-12H,4,6,8,10,13H2,1-3H3
• InChIKey: VJNJGVCRBYVZMG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide?

The IUPAC name of N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide (CID 123651903) is N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide.

What is the SMILES notation for N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide?

The canonical SMILES for N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide is CCN(C(=O)C(CSCCCC(F)(F)F)=NOC)c1cn(-c2cccnc2)nc1C.

What is the InChIKey of N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide?

The InChIKey is VJNJGVCRBYVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2S/c1-4-26(17-12-27(24-14(17)2)15-7-5-9-23-11-15)18(28)16(25-29-3)13-30-10-6-8-19(20,21)22/h5,7,9,11-12H,4,6,8,10,13H2,1-3H3.

What are the key properties of N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide?

N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide has a molecular weight of 443.50 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide is sourced from PubChem (CID 123651903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123651903 — identifiers, structure, computed properties (public domain)

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