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

C21H21Cl2N3O2 — CID 4591530

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

1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4591530) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 4591530
• Molecular Formula: C21H21Cl2N3O2
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.10
• IUPAC Name: 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: COc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c3c2CCCCN3)c(OC)c1
• InChI: InChI=1S/C21H21Cl2N3O2/c1-27-14-7-8-15(19(12-14)28-2)20-16-5-3-4-10-24-21(16)26(25-20)18-11-13(22)6-9-17(18)23/h6-9,11-12,24H,3-5,10H2,1-2H3
• InChIKey: OAMGGHCFTONFHH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.32
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4591530) is 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

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

The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c3c2CCCCN3)c(OC)c1.

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

The InChIKey is OAMGGHCFTONFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-27-14-7-8-15(19(12-14)28-2)20-16-5-3-4-10-24-21(16)26(25-20)18-11-13(22)6-9-17(18)23/h6-9,11-12,24H,3-5,10H2,1-2H3.

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

1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 418.32 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4591530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).