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

C30H27F3N4O3 — CID 129047422

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

methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047422) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047422
• Molecular Formula: C30H27F3N4O3
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.20
• IUPAC Name: methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(-c3ccccc3)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C30H27F3N4O3/c1-19(21-11-13-23(14-12-21)29(39)40-2)34-27(38)25-26(22-8-4-3-5-9-22)35-37-16-15-36(28(25)37)18-20-7-6-10-24(17-20)30(31,32)33/h3-14,17,19H,15-16,18H2,1-2H3,(H,34,38)/t19-/m0/s1
• InChIKey: BILPNOSYLJADPA-IBGZPJMESA-N
• XLogP: 5.87
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047422) is methyl 4-[(1S)-1-[[6-phenyl-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-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(-c3ccccc3)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1.

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

The InChIKey is BILPNOSYLJADPA-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-19(21-11-13-23(14-12-21)29(39)40-2)34-27(38)25-26(22-8-4-3-5-9-22)35-37-16-15-36(28(25)37)18-20-7-6-10-24(17-20)30(31,32)33/h3-14,17,19H,15-16,18H2,1-2H3,(H,34,38)/t19-/m0/s1.

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

methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 548.57 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).