4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate

C84H86F7N17O12 — CID 158783573

About 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate

4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 158783573) has the molecular formula C84H86F7N17O12 and a molecular weight of 1658.70 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
• PubChem CID: 158783573
• Molecular Formula: C84H86F7N17O12
• Molecular Weight: 1658.70 g/mol
• Exact Mass: 1657.65
• IUPAC Name: 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)nn2c1NCC2.COC(=O)c1c(C)nn2c1N(Cc1ccc(F)cc1)CC2.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(F)cc2)CC3)cc1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(Cc1ccc(F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C24H25FN4O3.C23H23FN4O3.C15H16FN3O2.C14H14FN3O2.C8H8F3N3O2/c1-15(18-6-8-19(9-7-18)24(31)32-3)26-22(30)21-16(2)27-29-13-12-28(23(21)29)14-17-4-10-20(25)11-5-17;1-14(17-5-7-18(8-6-17)23(30)31)25-21(29)20-15(2)26-28-12-11-27(22(20)28)13-16-3-9-19(24)10-4-16;1-10-13(15(20)21-2)14-18(7-8-19(14)17-10)9-11-3-5-12(16)6-4-11;1-9-12(14(19)20)13-17(6-7-18(13)16-9)8-10-2-4-11(15)5-3-10;1-16-7(15)4-5(8(9,10)11)13-14-3-2-12-6(4)14/h4-11,15H,12-14H2,1-3H3,(H,26,30);3-10,14H,11-13H2,1-2H3,(H,25,29)(H,30,31);3-6H,7-9H2,1-2H3;2-5H,6-8H2,1H3,(H,19,20);12H,2-3H2,1H3/t15-;14-;;;/m00.../s1
• InChIKey: IRJURTMTBMYTPG-BWEDFYKISA-N
• XLogP: 12.47
• TPSA: 325.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.70
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate?

The IUPAC name of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate (CID 158783573) is 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate.

What is the SMILES notation for 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate?

The canonical SMILES for 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c1NCC2.COC(=O)c1c(C)nn2c1N(Cc1ccc(F)cc1)CC2.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(F)cc2)CC3)cc1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(Cc1ccc(F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(F)cc1)CC2.

What is the InChIKey of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate?

The InChIKey is IRJURTMTBMYTPG-BWEDFYKISA-N. The full InChI is InChI=1S/C24H25FN4O3.C23H23FN4O3.C15H16FN3O2.C14H14FN3O2.C8H8F3N3O2/c1-15(18-6-8-19(9-7-18)24(31)32-3)26-22(30)21-16(2)27-29-13-12-28(23(21)29)14-17-4-10-20(25)11-5-17;1-14(17-5-7-18(8-6-17)23(30)31)25-21(29)20-15(2)26-28-12-11-27(22(20)28)13-16-3-9-19(24)10-4-16;1-10-13(15(20)21-2)14-18(7-8-19(14)17-10)9-11-3-5-12(16)6-4-11;1-9-12(14(19)20)13-17(6-7-18(13)16-9)8-10-2-4-11(15)5-3-10;1-16-7(15)4-5(8(9,10)11)13-14-3-2-12-6(4)14/h4-11,15H,12-14H2,1-3H3,(H,26,30);3-10,14H,11-13H2,1-2H3,(H,25,29)(H,30,31);3-6H,7-9H2,1-2H3;2-5H,6-8H2,1H3,(H,19,20);12H,2-3H2,1H3/t15-;14-;;;/m00.../s1.

What are the key properties of 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate?

4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 1658.70 g/mol, XLogP of 12.47, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[(4-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 158783573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).