1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C22H24IN3O3 — CID 4532137

About 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4532137) has the molecular formula C22H24IN3O3 and a molecular weight of 505.36 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 4532137
• Molecular Formula: C22H24IN3O3
• Molecular Weight: 505.36 g/mol
• Exact Mass: 505.09
• IUPAC Name: 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: COc1cc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)cc(OC)c1OC
• InChI: InChI=1S/C22H24IN3O3/c1-27-18-12-14(13-19(28-2)21(18)29-3)20-17-6-4-5-11-24-22(17)26(25-20)16-9-7-15(23)8-10-16/h7-10,12-13,24H,4-6,11H2,1-3H3
• InChIKey: LLWOPOCADIPWKD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 57.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	4.92
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 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4532137) is 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

What is the SMILES notation for 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The canonical SMILES for 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cc(-c2nn(-c3ccc(I)cc3)c3c2CCCCN3)cc(OC)c1OC.

What is the InChIKey of 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The InChIKey is LLWOPOCADIPWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O3/c1-27-18-12-14(13-19(28-2)21(18)29-3)20-17-6-4-5-11-24-22(17)26(25-20)16-9-7-15(23)8-10-16/h7-10,12-13,24H,4-6,11H2,1-3H3.

What are the key properties of 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 505.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).