[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate

C27H23F5N2O3S — CID 3499730

About [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate (PubChem CID 3499730) has the molecular formula C27H23F5N2O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate
• PubChem CID: 3499730
• Molecular Formula: C27H23F5N2O3S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.13
• IUPAC Name: [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate
• SMILES: CCOc1ccc2ccccc2c1C(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1C(C)(C)C
• InChI: InChI=1S/C27H23F5N2O3S/c1-6-36-16-12-11-14-9-7-8-10-15(14)17(16)26(35)37-25-23(13(2)33-34(25)27(3,4)5)38-24-21(31)19(29)18(28)20(30)22(24)32/h7-12H,6H2,1-5H3
• InChIKey: BODWHGXJGHQGAJ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate?

The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate (CID 3499730) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate.

What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate?

The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate is CCOc1ccc2ccccc2c1C(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1C(C)(C)C.

What is the InChIKey of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate?

The InChIKey is BODWHGXJGHQGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O3S/c1-6-36-16-12-11-14-9-7-8-10-15(14)17(16)26(35)37-25-23(13(2)33-34(25)27(3,4)5)38-24-21(31)19(29)18(28)20(30)22(24)32/h7-12H,6H2,1-5H3.

What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate?

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate has a molecular weight of 550.55 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate is sourced from PubChem (CID 3499730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).