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

C26H22F6N4O3 — CID 129047494

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

methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 129047494) has the molecular formula C26H22F6N4O3 and a molecular weight of 552.48 g/mol. Its IUPAC name is methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate
• PubChem CID: 129047494
• Molecular Formula: C26H22F6N4O3
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.16
• IUPAC Name: methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate
• SMILES: COC(=O)c1ccc(C2(NC(=O)c3c(C(F)(F)F)nn4c3N(Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1
• InChI: InChI=1S/C26H22F6N4O3/c1-39-23(38)16-4-8-17(9-5-16)24(10-11-24)33-21(37)19-20(26(30,31)32)34-36-13-12-35(22(19)36)14-15-2-6-18(7-3-15)25(27,28)29/h2-9H,10-14H2,1H3,(H,33,37)
• InChIKey: LEZWNLWDRPFYQG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate (CID 129047494) is methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate.

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

The canonical SMILES for methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3c(C(F)(F)F)nn4c3N(Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1.

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

The InChIKey is LEZWNLWDRPFYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O3/c1-39-23(38)16-4-8-17(9-5-16)24(10-11-24)33-21(37)19-20(26(30,31)32)34-36-13-12-35(22(19)36)14-15-2-6-18(7-3-15)25(27,28)29/h2-9H,10-14H2,1H3,(H,33,37).

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

methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 552.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 129047494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).