3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C18H15BrIN3O — CID 3249859

About 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3249859) has the molecular formula C18H15BrIN3O and a molecular weight of 496.15 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

• Compound Name: 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• PubChem CID: 3249859
• Molecular Formula: C18H15BrIN3O
• Molecular Weight: 496.15 g/mol
• Exact Mass: 494.94
• IUPAC Name: 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• SMILES: COc1ccc(Br)cc1-c1nn(-c2ccc(I)cc2)c2c1CCN2
• InChI: InChI=1S/C18H15BrIN3O/c1-24-16-7-2-11(19)10-15(16)17-14-8-9-21-18(14)23(22-17)13-5-3-12(20)4-6-13/h2-7,10,21H,8-9H2,1H3
• InChIKey: UDAAGVAEHFQZIM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.15
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3249859) is 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccc(Br)cc1-c1nn(-c2ccc(I)cc2)c2c1CCN2.

What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The InChIKey is UDAAGVAEHFQZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrIN3O/c1-24-16-7-2-11(19)10-15(16)17-14-8-9-21-18(14)23(22-17)13-5-3-12(20)4-6-13/h2-7,10,21H,8-9H2,1H3.

What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 496.15 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3249859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).