methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C25H23F3N4O4 — CID 129047527

About methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047527) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047527
• Molecular Formula: C25H23F3N4O4
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.17
• IUPAC Name: methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)NC(=O)c2c(C=O)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C25H23F3N4O4/c1-15(17-6-8-18(9-7-17)24(35)36-2)29-22(34)21-20(14-33)30-32-11-10-31(23(21)32)13-16-4-3-5-19(12-16)25(26,27)28/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,29,34)
• InChIKey: WGNGVJFKWWKAIY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047527) is methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2c(C=O)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1.

What is the InChIKey of methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is WGNGVJFKWWKAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15(17-6-8-18(9-7-17)24(35)36-2)29-22(34)21-20(14-33)30-32-11-10-31(23(21)32)13-16-4-3-5-19(12-16)25(26,27)28/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,29,34).

What are the key properties of methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 500.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).