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

C27H26N4O2 — CID 5205012

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

3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5205012) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

• Compound Name: 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• PubChem CID: 5205012
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• SMILES: O=[N+]([O-])c1ccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)cc1
• InChI: InChI=1S/C27H26N4O2/c32-31(33)23-16-14-22(15-17-23)30-27-24(13-7-8-18-28-27)26(29-30)19-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14-17,25,28H,7-8,13,18-19H2
• InChIKey: RWVHZYUCXOKGPJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.90
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-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?

The IUPAC name of 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5205012) is 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

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

The canonical SMILES for 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is O=[N+]([O-])c1ccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)cc1.

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

The InChIKey is RWVHZYUCXOKGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-31(33)23-16-14-22(15-17-23)30-27-24(13-7-8-18-28-27)26(29-30)19-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14-17,25,28H,7-8,13,18-19H2.

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

3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 438.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5205012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).