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

C17H15BrN4O2S — CID 4545150

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

3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4545150) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 4545150
• Molecular Formula: C17H15BrN4O2S
• Molecular Weight: 419.30 g/mol
• Exact Mass: 418.01
• IUPAC Name: 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)cc1
• InChI: InChI=1S/C17H15BrN4O2S/c18-15-9-8-14(25-15)16-13-3-1-2-10-19-17(13)21(20-16)11-4-6-12(7-5-11)22(23)24/h4-9,19H,1-3,10H2
• InChIKey: KAMXCJRVDJQKOP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.30
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4545150) is 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

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

The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)cc1.

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

The InChIKey is KAMXCJRVDJQKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c18-15-9-8-14(25-15)16-13-3-1-2-10-19-17(13)21(20-16)11-4-6-12(7-5-11)22(23)24/h4-9,19H,1-3,10H2.

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

3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 419.30 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4545150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).