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

C21H15ClF5N3O4S — CID 4084684

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

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate (PubChem CID 4084684) has the molecular formula C21H15ClF5N3O4S and a molecular weight of 535.88 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate.

Molecular Properties

• Compound Name: [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate
• PubChem CID: 4084684
• Molecular Formula: C21H15ClF5N3O4S
• Molecular Weight: 535.88 g/mol
• Exact Mass: 535.04
• IUPAC Name: [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate
• SMILES: Cc1nn(C(C)(C)C)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1Sc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C21H15ClF5N3O4S/c1-8-17(35-18-15(26)13(24)12(23)14(25)16(18)27)19(29(28-8)21(2,3)4)34-20(31)10-7-9(22)5-6-11(10)30(32)33/h5-7H,1-4H3
• InChIKey: NPEHUIGRBSQLTK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 87.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 5-chloro-2-nitrobenzoate?

The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate (CID 4084684) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate.

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

The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1Sc1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is NPEHUIGRBSQLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5N3O4S/c1-8-17(35-18-15(26)13(24)12(23)14(25)16(18)27)19(29(28-8)21(2,3)4)34-20(31)10-7-9(22)5-6-11(10)30(32)33/h5-7H,1-4H3.

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

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate has a molecular weight of 535.88 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 4084684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).