[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate

C22H24F3N3O5 — CID 54215069

About [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate

[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54215069) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 54215069
• Molecular Formula: C22H24F3N3O5
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.17
• IUPAC Name: [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
• SMILES: CCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O5/c1-6-7-10-27-20(33-21(30)22(23,24)25)16(11-26-27)19(29)15-8-9-17(28(31)32)18(14(15)5)13(4)12(2)3/h8-9,11H,6-7,10H2,1-5H3
• InChIKey: PYPGETUYYYHCCE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 104.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54215069) is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is CCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F.

What is the InChIKey of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?

The InChIKey is PYPGETUYYYHCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5/c1-6-7-10-27-20(33-21(30)22(23,24)25)16(11-26-27)19(29)15-8-9-17(28(31)32)18(14(15)5)13(4)12(2)3/h8-9,11H,6-7,10H2,1-5H3.

What are the key properties of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?

[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 467.44 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54215069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).