ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate

C28H27F3N4O3 — CID 59808008

About ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 59808008) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
• PubChem CID: 59808008
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cc(C)n(-c4ccccc4C(F)(F)F)c3C)cc2)c1C
• InChI: InChI=1S/C28H27F3N4O3/c1-6-38-27(37)25-17(3)33-35(19(25)5)21-13-11-20(12-14-21)32-26(36)22-15-16(2)34(18(22)4)24-10-8-7-9-23(24)28(29,30)31/h7-15H,6H2,1-5H3,(H,32,36)
• InChIKey: HILVNARLMXKIHY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate (CID 59808008) is ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cc(C)n(-c4ccccc4C(F)(F)F)c3C)cc2)c1C.

What is the InChIKey of ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?

The InChIKey is HILVNARLMXKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-6-38-27(37)25-17(3)33-35(19(25)5)21-13-11-20(12-14-21)32-26(36)22-15-16(2)34(18(22)4)24-10-8-7-9-23(24)28(29,30)31/h7-15H,6H2,1-5H3,(H,32,36).

What are the key properties of ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?

ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 59808008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).