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

C25H24F3IN4O3 — CID 158787895

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

methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 158787895) has the molecular formula C25H24F3IN4O3 and a molecular weight of 612.39 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 158787895
• Molecular Formula: C25H24F3IN4O3
• Molecular Weight: 612.39 g/mol
• Exact Mass: 612.08
• IUPAC Name: methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(I)c(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C25H24F3IN4O3/c1-14(17-5-7-18(8-6-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-9-20(29)19(12-16)25(26,27)28/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34)/t14-/m0/s1
• InChIKey: JWXAJFPQKGOBOG-AWEZNQCLSA-N
• XLogP: 5.11
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.39
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 158787895) is methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(I)c(C(F)(F)F)c2)CC3)cc1.

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

The InChIKey is JWXAJFPQKGOBOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24F3IN4O3/c1-14(17-5-7-18(8-6-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-9-20(29)19(12-16)25(26,27)28/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34)/t14-/m0/s1.

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

methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 612.39 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 158787895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).