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

C24H23F3N4O3 — CID 159644975

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

methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 159644975) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 159644975
• Molecular Formula: C24H23F3N4O3
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.17
• IUPAC Name: methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(c2cccc(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C24H23F3N4O3/c1-14(16-7-9-17(10-8-16)23(33)34-3)28-21(32)20-15(2)29-31-12-11-30(22(20)31)19-6-4-5-18(13-19)24(25,26)27/h4-10,13-14H,11-12H2,1-3H3,(H,28,32)/t14-/m0/s1
• InChIKey: XIQOTVCKJOASQQ-AWEZNQCLSA-N
• XLogP: 4.64
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 159644975) is methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(c2cccc(C(F)(F)F)c2)CC3)cc1.

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

The InChIKey is XIQOTVCKJOASQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14(16-7-9-17(10-8-16)23(33)34-3)28-21(32)20-15(2)29-31-12-11-30(22(20)31)19-6-4-5-18(13-19)24(25,26)27/h4-10,13-14H,11-12H2,1-3H3,(H,28,32)/t14-/m0/s1.

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

methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 472.47 g/mol, XLogP of 4.64, 5 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-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 159644975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).