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

C21H21Cl2N3O2 — CID 4259240

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

1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4259240) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 4259240
• Molecular Formula: C21H21Cl2N3O2
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.10
• IUPAC Name: 1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: COc1ccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)cc1OC
• InChI: InChI=1S/C21H21Cl2N3O2/c1-27-18-7-6-13(9-19(18)28-2)20-17-5-3-4-8-24-21(17)26(25-20)16-11-14(22)10-15(23)12-16/h6-7,9-12,24H,3-5,8H2,1-2H3
• InChIKey: ZXJJJHKLMJYIIC-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-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4259240) is 1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

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

The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)cc1OC.

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

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

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

1-(3,5-dichlorophenyl)-3-(3,4-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-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4259240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).