methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate

C19H17F7N2O5S — CID 118559973

About methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate

methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate (PubChem CID 118559973) has the molecular formula C19H17F7N2O5S and a molecular weight of 518.41 g/mol. Its IUPAC name is methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate
• PubChem CID: 118559973
• Molecular Formula: C19H17F7N2O5S
• Molecular Weight: 518.41 g/mol
• Exact Mass: 518.07
• IUPAC Name: methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate
• SMILES: COC(=O)C1(c2cccc(F)c2C)CCc2nn(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2C1
• InChI: InChI=1S/C19H17F7N2O5S/c1-10-12(4-3-5-13(10)20)17(16(29)32-2)7-6-14-11(8-17)15(28(27-14)9-18(21,22)23)33-34(30,31)19(24,25)26/h3-5H,6-9H2,1-2H3
• InChIKey: XJUHHAWGWHJCSY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 87.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate?

The IUPAC name of methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate (CID 118559973) is methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate.

What is the SMILES notation for methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate?

The canonical SMILES for methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate is COC(=O)C1(c2cccc(F)c2C)CCc2nn(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2C1.

What is the InChIKey of methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate?

The InChIKey is XJUHHAWGWHJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7N2O5S/c1-10-12(4-3-5-13(10)20)17(16(29)32-2)7-6-14-11(8-17)15(28(27-14)9-18(21,22)23)33-34(30,31)19(24,25)26/h3-5H,6-9H2,1-2H3.

What are the key properties of methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate?

methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate has a molecular weight of 518.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate is sourced from PubChem (CID 118559973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).