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

C21H21Cl2N3O2 — CID 3950776

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

1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3950776) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 3950776
• Molecular Formula: C21H21Cl2N3O2
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.10
• IUPAC Name: 1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: COc1cccc(OC)c1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2
• InChI: InChI=1S/C21H21Cl2N3O2/c1-27-17-7-5-8-18(28-2)19(17)20-16-6-3-4-9-24-21(16)26(25-20)15-11-13(22)10-14(23)12-15/h5,7-8,10-12,24H,3-4,6,9H2,1-2H3
• InChIKey: MWOKFWJJGINTCZ-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-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3950776) is 1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

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

The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(OC)c1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2.

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

The InChIKey is MWOKFWJJGINTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-27-17-7-5-8-18(28-2)19(17)20-16-6-3-4-9-24-21(16)26(25-20)15-11-13(22)10-14(23)12-15/h5,7-8,10-12,24H,3-4,6,9H2,1-2H3.

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

1-(3,5-dichlorophenyl)-3-(2,6-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-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).