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

C19H16Cl2N4O2 — CID 3932707

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

3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3932707) has the molecular formula C19H16Cl2N4O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 3932707
• Molecular Formula: C19H16Cl2N4O2
• Molecular Weight: 403.27 g/mol
• Exact Mass: 402.07
• IUPAC Name: 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: O=[N+]([O-])c1ccc(-n2nc(-c3c(Cl)cccc3Cl)c3c2NCCCC3)cc1
• InChI: InChI=1S/C19H16Cl2N4O2/c20-15-5-3-6-16(21)17(15)18-14-4-1-2-11-22-19(14)24(23-18)12-7-9-13(10-8-12)25(26)27/h3,5-10,22H,1-2,4,11H2
• InChIKey: NPFKBMQJYBWGAQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.27
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3932707) is 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is O=[N+]([O-])c1ccc(-n2nc(-c3c(Cl)cccc3Cl)c3c2NCCCC3)cc1.

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

The InChIKey is NPFKBMQJYBWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2/c20-15-5-3-6-16(21)17(15)18-14-4-1-2-11-22-19(14)24(23-18)12-7-9-13(10-8-12)25(26)27/h3,5-10,22H,1-2,4,11H2.

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

3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 403.27 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3932707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).