methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C23H23IN4O3 — CID 175160362

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

methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 175160362) has the molecular formula C23H23IN4O3 and a molecular weight of 530.37 g/mol. Its IUPAC name is methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 175160362
• Molecular Formula: C23H23IN4O3
• Molecular Weight: 530.37 g/mol
• Exact Mass: 530.08
• IUPAC Name: methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)NC(=O)c2cnn3c2N(Cc2cccc(I)c2)CC3)cc1
• InChI: InChI=1S/C23H23IN4O3/c1-15(17-6-8-18(9-7-17)23(30)31-2)26-21(29)20-13-25-28-11-10-27(22(20)28)14-16-4-3-5-19(24)12-16/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,26,29)
• InChIKey: DXOSTSHFAIERRJ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 175160362) is methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2cnn3c2N(Cc2cccc(I)c2)CC3)cc1.

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

The InChIKey is DXOSTSHFAIERRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O3/c1-15(17-6-8-18(9-7-17)23(30)31-2)26-21(29)20-13-25-28-11-10-27(22(20)28)14-16-4-3-5-19(24)12-16/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,26,29).

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

methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 530.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 175160362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).