3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H18N6O2 — CID 71833085

About 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71833085) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

• Compound Name: 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• PubChem CID: 71833085
• Molecular Formula: C13H18N6O2
• Molecular Weight: 290.33 g/mol
• Exact Mass: 290.15
• IUPAC Name: 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• SMILES: Cc1nn(CCc2nnc3n2CCCCC3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C13H18N6O2/c1-10-11(19(20)21)9-17(16-10)8-6-13-15-14-12-5-3-2-4-7-18(12)13/h9H,2-8H2,1H3
• InChIKey: KUCOXIRQEHKBDW-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 91.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.33
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The IUPAC name of 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71833085) is 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

What is the SMILES notation for 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The canonical SMILES for 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1nn(CCc2nnc3n2CCCCC3)cc1[N+](=O)[O-].

What is the InChIKey of 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The InChIKey is KUCOXIRQEHKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-10-11(19(20)21)9-17(16-10)8-6-13-15-14-12-5-3-2-4-7-18(12)13/h9H,2-8H2,1H3.

What are the key properties of 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 290.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71833085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).