[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate

C21H24F3N3O6S — CID 54165317

About [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate

[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 54165317) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
• PubChem CID: 54165317
• Molecular Formula: C21H24F3N3O6S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.13
• IUPAC Name: [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
• SMILES: CCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O6S/c1-7-10-26-20(33-34(31,32)21(22,23)24)18(14(6)25-26)19(28)15-8-9-16(27(29)30)17(13(15)5)12(4)11(2)3/h8-9H,7,10H2,1-6H3
• InChIKey: ORGCQOSUXDADDC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 121.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?

The IUPAC name of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate (CID 54165317) is [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate.

What is the SMILES notation for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?

The canonical SMILES for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate is CCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?

The InChIKey is ORGCQOSUXDADDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-7-10-26-20(33-34(31,32)21(22,23)24)18(14(6)25-26)19(28)15-8-9-16(27(29)30)17(13(15)5)12(4)11(2)3/h8-9H,7,10H2,1-6H3.

What are the key properties of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?

[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 503.50 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).