N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide

C25H34F3N3O3 — CID 67545553

About N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide (PubChem CID 67545553) has the molecular formula C25H34F3N3O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
• PubChem CID: 67545553
• Molecular Formula: C25H34F3N3O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.26
• IUPAC Name: N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
• SMILES: COCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2C=CC(C)(C)O)cc(C(C)(C)C)n1C
• InChI: InChI=1S/C25H34F3N3O3/c1-23(2,3)20-16-21(31(30(20)6)13-8-14-34-7)29-22(32)19-15-18(25(26,27)28)10-9-17(19)11-12-24(4,5)33/h9-12,15-16,33H,8,13-14H2,1-7H3/b12-11?,29-21-
• InChIKey: GOANQKXIKUARJT-MSKSGPHPSA-N
• XLogP: 4.70
• TPSA: 68.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide (CID 67545553) is N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide is COCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2C=CC(C)(C)O)cc(C(C)(C)C)n1C.

What is the InChIKey of N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?

The InChIKey is GOANQKXIKUARJT-MSKSGPHPSA-N. The full InChI is InChI=1S/C25H34F3N3O3/c1-23(2,3)20-16-21(31(30(20)6)13-8-14-34-7)29-22(32)19-15-18(25(26,27)28)10-9-17(19)11-12-24(4,5)33/h9-12,15-16,33H,8,13-14H2,1-7H3/b12-11?,29-21-.

What are the key properties of N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide?

N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67545553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).