[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C28H21F2N3O5 — CID 2486559

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2486559) has the molecular formula C28H21F2N3O5 and a molecular weight of 517.49 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2486559
• Molecular Formula: C28H21F2N3O5
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.14
• IUPAC Name: [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
• InChI: InChI=1S/C28H21F2N3O5/c1-18-7-9-19(10-8-18)27-20(16-33(32-27)22-5-3-2-4-6-22)11-14-26(35)36-17-25(34)31-21-12-13-23-24(15-21)38-28(29,30)37-23/h2-16H,17H2,1H3,(H,31,34)/b14-11+
• InChIKey: WELKHNRQRLTFAD-SDNWHVSQSA-N
• XLogP: 5.36
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2486559) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1.

What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is WELKHNRQRLTFAD-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H21F2N3O5/c1-18-7-9-19(10-8-18)27-20(16-33(32-27)22-5-3-2-4-6-22)11-14-26(35)36-17-25(34)31-21-12-13-23-24(15-21)38-28(29,30)37-23/h2-16H,17H2,1H3,(H,31,34)/b14-11+.

What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 517.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).