N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide

C24H34F3N3O2S — CID 66643176

About N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide (PubChem CID 66643176) has the molecular formula C24H34F3N3O2S and a molecular weight of 485.62 g/mol. Its IUPAC name is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
• PubChem CID: 66643176
• Molecular Formula: C24H34F3N3O2S
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.23
• IUPAC Name: N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
• SMILES: CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2SCC(C)(C)O)cc(C(C)(C)C)n1C
• InChI: InChI=1S/C24H34F3N3O2S/c1-8-9-12-30-20(14-19(29(30)7)22(2,3)4)28-21(31)17-13-16(24(25,26)27)10-11-18(17)33-15-23(5,6)32/h10-11,13-14,32H,8-9,12,15H2,1-7H3/b28-20-
• InChIKey: LSTOTYHBQGZRSC-RRAHZORUSA-N
• XLogP: 5.55
• TPSA: 59.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide (CID 66643176) is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide is CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2SCC(C)(C)O)cc(C(C)(C)C)n1C.

What is the InChIKey of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide?

The InChIKey is LSTOTYHBQGZRSC-RRAHZORUSA-N. The full InChI is InChI=1S/C24H34F3N3O2S/c1-8-9-12-30-20(14-19(29(30)7)22(2,3)4)28-21(31)17-13-16(24(25,26)27)10-11-18(17)33-15-23(5,6)32/h10-11,13-14,32H,8-9,12,15H2,1-7H3/b28-20-.

What are the key properties of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide?

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide has a molecular weight of 485.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).