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

C25H25F3N4O4 — CID 129047267

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

methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047267) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047267
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(CO)c2)CC3)cc1
• InChI: InChI=1S/C25H25F3N4O4/c1-15(18-6-8-19(9-7-18)24(35)36-2)29-22(34)20-21(25(26,27)28)30-32-11-10-31(23(20)32)13-16-4-3-5-17(12-16)14-33/h3-9,12,15,33H,10-11,13-14H2,1-2H3,(H,29,34)/t15-/m0/s1
• InChIKey: RBEOKJHZKLVMDY-HNNXBMFYSA-N
• XLogP: 3.69
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047267) is methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

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

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

The InChIKey is RBEOKJHZKLVMDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-15(18-6-8-19(9-7-18)24(35)36-2)29-22(34)20-21(25(26,27)28)30-32-11-10-31(23(20)32)13-16-4-3-5-17(12-16)14-33/h3-9,12,15,33H,10-11,13-14H2,1-2H3,(H,29,34)/t15-/m0/s1.

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

methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 502.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).