1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C22H24BrN3O3 — CID 3981334

About 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3981334) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 3981334
• Molecular Formula: C22H24BrN3O3
• Molecular Weight: 458.36 g/mol
• Exact Mass: 457.10
• IUPAC Name: 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: COc1cc(-c2nn(-c3ccccc3Br)c3c2CCCCN3)cc(OC)c1OC
• InChI: InChI=1S/C22H24BrN3O3/c1-27-18-12-14(13-19(28-2)21(18)29-3)20-15-8-6-7-11-24-22(15)26(25-20)17-10-5-4-9-16(17)23/h4-5,9-10,12-13,24H,6-8,11H2,1-3H3
• InChIKey: IQNFGNVPEDKREC-UHFFFAOYSA-N
• XLogP: 5.08
• 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	458.36
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3981334) is 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

What is the SMILES notation for 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The canonical SMILES for 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cc(-c2nn(-c3ccccc3Br)c3c2CCCCN3)cc(OC)c1OC.

What is the InChIKey of 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The InChIKey is IQNFGNVPEDKREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-27-18-12-14(13-19(28-2)21(18)29-3)20-15-8-6-7-11-24-22(15)26(25-20)17-10-5-4-9-16(17)23/h4-5,9-10,12-13,24H,6-8,11H2,1-3H3.

What are the key properties of 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 458.36 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).