ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate

C25H17F4N3O3 — CID 46094373

About ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 46094373) has the molecular formula C25H17F4N3O3 and a molecular weight of 483.42 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
• PubChem CID: 46094373
• Molecular Formula: C25H17F4N3O3
• Molecular Weight: 483.42 g/mol
• Exact Mass: 483.12
• IUPAC Name: ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3F)c2)n(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H17F4N3O3/c1-2-35-25(34)21-13-22(32(31-21)18-8-6-15(26)7-9-18)14-4-3-5-17(10-14)30-24(33)19-11-16(27)12-20(28)23(19)29/h3-13H,2H2,1H3,(H,30,33)
• InChIKey: YLPLTBDYLCWNMB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.42
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate (CID 46094373) is ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3F)c2)n(-c2ccc(F)cc2)n1.

What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?

The InChIKey is YLPLTBDYLCWNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O3/c1-2-35-25(34)21-13-22(32(31-21)18-8-6-15(26)7-9-18)14-4-3-5-17(10-14)30-24(33)19-11-16(27)12-20(28)23(19)29/h3-13H,2H2,1H3,(H,30,33).

What are the key properties of ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?

ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 483.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).