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

C19H19N5O2 — CID 4669775

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

1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4669775) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

• Compound Name: 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• PubChem CID: 4669775
• Molecular Formula: C19H19N5O2
• Molecular Weight: 349.39 g/mol
• Exact Mass: 349.15
• IUPAC Name: 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• SMILES: O=[N+]([O-])c1ccccc1-n1nc(Cc2ccccn2)c2c1NCCCC2
• InChI: InChI=1S/C19H19N5O2/c25-24(26)18-10-2-1-9-17(18)23-19-15(8-4-6-12-21-19)16(22-23)13-14-7-3-5-11-20-14/h1-3,5,7,9-11,21H,4,6,8,12-13H2
• InChIKey: CAOBXCILTNIDIB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 85.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.39
LogP ≤ 5	3.51
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 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?

The IUPAC name of 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4669775) is 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

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

The canonical SMILES for 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is O=[N+]([O-])c1ccccc1-n1nc(Cc2ccccn2)c2c1NCCCC2.

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

The InChIKey is CAOBXCILTNIDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-24(26)18-10-2-1-9-17(18)23-19-15(8-4-6-12-21-19)16(22-23)13-14-7-3-5-11-20-14/h1-3,5,7,9-11,21H,4,6,8,12-13H2.

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

1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 349.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-nitrophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4669775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).