methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C24H21Cl2F3N4O3 — CID 138705382

About methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 138705382) has the molecular formula C24H21Cl2F3N4O3 and a molecular weight of 541.36 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 138705382
• Molecular Formula: C24H21Cl2F3N4O3
• Molecular Weight: 541.36 g/mol
• Exact Mass: 540.09
• IUPAC Name: methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)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(Cc2cc(Cl)cc(Cl)c2)CC3)cc1
• InChI: InChI=1S/C24H21Cl2F3N4O3/c1-13(15-3-5-16(6-4-15)23(35)36-2)30-21(34)19-20(24(27,28)29)31-33-8-7-32(22(19)33)12-14-9-17(25)11-18(26)10-14/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,30,34)/t13-/m0/s1
• InChIKey: BTPAEUXBODIODR-ZDUSSCGKSA-N
• XLogP: 5.51
• 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	541.36
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 138705382) is methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)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(Cc2cc(Cl)cc(Cl)c2)CC3)cc1.

What is the InChIKey of methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is BTPAEUXBODIODR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O3/c1-13(15-3-5-16(6-4-15)23(35)36-2)30-21(34)19-20(24(27,28)29)31-33-8-7-32(22(19)33)12-14-9-17(25)11-18(26)10-14/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,30,34)/t13-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

methyl 4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 541.36 g/mol, XLogP of 5.51, 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-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 138705382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).