[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C25H26FN3O5 — CID 27556999

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 27556999) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
• PubChem CID: 27556999
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
• SMILES: COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)cc2)c1C
• InChI: InChI=1S/C25H26FN3O5/c1-15-5-8-19(13-22(15)26)27-23(30)14-34-25(32)18-6-9-20(10-7-18)29-17(3)21(16(2)28-29)11-12-24(31)33-4/h5-10,13H,11-12,14H2,1-4H3,(H,27,30)
• InChIKey: AQLXNWCUKXVPJE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 27556999) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)cc2)c1C.

What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

The InChIKey is AQLXNWCUKXVPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-15-5-8-19(13-22(15)26)27-23(30)14-34-25(32)18-6-9-20(10-7-18)29-17(3)21(16(2)28-29)11-12-24(31)33-4/h5-10,13H,11-12,14H2,1-4H3,(H,27,30).

What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 467.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 27556999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).