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

C31H29F3N4O4 — CID 138705361

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

methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 138705361) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 138705361
• Molecular Formula: C31H29F3N4O4
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.21
• IUPAC Name: methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)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(Cc2ccc(OCc4ccccc4)cc2)CC3)cc1
• InChI: InChI=1S/C31H29F3N4O4/c1-20(23-10-12-24(13-11-23)30(40)41-2)35-28(39)26-27(31(32,33)34)36-38-17-16-37(29(26)38)18-21-8-14-25(15-9-21)42-19-22-6-4-3-5-7-22/h3-15,20H,16-19H2,1-2H3,(H,35,39)/t20-/m0/s1
• InChIKey: ZCZNJYJUWVYVGV-FQEVSTJZSA-N
• XLogP: 5.78
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 138705361) is methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)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(Cc2ccc(OCc4ccccc4)cc2)CC3)cc1.

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

The InChIKey is ZCZNJYJUWVYVGV-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c1-20(23-10-12-24(13-11-23)30(40)41-2)35-28(39)26-27(31(32,33)34)36-38-17-16-37(29(26)38)18-21-8-14-25(15-9-21)42-19-22-6-4-3-5-7-22/h3-15,20H,16-19H2,1-2H3,(H,35,39)/t20-/m0/s1.

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

methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 578.59 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 138705361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).