[3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate

C15H9BrF8N4O4 — CID 87528218

About [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate

[3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate (PubChem CID 87528218) has the molecular formula C15H9BrF8N4O4 and a molecular weight of 541.15 g/mol. Its IUPAC name is [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate.

Molecular Properties

• Compound Name: [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate
• PubChem CID: 87528218
• Molecular Formula: C15H9BrF8N4O4
• Molecular Weight: 541.15 g/mol
• Exact Mass: 539.97
• IUPAC Name: [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate
• SMILES: COC(=O)Oc1nc(NC(=O)c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)ccc1Br
• InChI: InChI=1S/C15H9BrF8N4O4/c1-28-8(7(14(19,20)21)9(27-28)13(17,18)15(22,23)24)10(29)25-6-4-3-5(16)11(26-6)32-12(30)31-2/h3-4H,1-2H3,(H,25,26,29)
• InChIKey: ZBAGGFRTUXJLCW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.15
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate?

The IUPAC name of [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate (CID 87528218) is [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate.

What is the SMILES notation for [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate?

The canonical SMILES for [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate is COC(=O)Oc1nc(NC(=O)c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)ccc1Br.

What is the InChIKey of [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate?

The InChIKey is ZBAGGFRTUXJLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF8N4O4/c1-28-8(7(14(19,20)21)9(27-28)13(17,18)15(22,23)24)10(29)25-6-4-3-5(16)11(26-6)32-12(30)31-2/h3-4H,1-2H3,(H,25,26,29).

What are the key properties of [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate?

[3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate has a molecular weight of 541.15 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-6-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-pyridinyl] methyl carbonate is sourced from PubChem (CID 87528218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).