3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole

C₁₂H₉N₅O₃ — CID 86992257

About 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole

3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 86992257) has the molecular formula C₁₂H₉N₅O₃ and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole
• PubChem CID: 86992257
• Molecular Formula: C₁₂H₉N₅O₃
• Molecular Weight: 271.24 g/mol
• Exact Mass: 271.07
• IUPAC Name: 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole
• SMILES: O=[N+]([O-])c1cnn(Cc2noc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C12H9N5O3/c18-17(19)10-6-13-16(7-10)8-11-14-12(20-15-11)9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: QCMMSBXNWKOCOW-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 99.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.24
LogP ≤ 5	1.89
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-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole?

The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole (CID 86992257) is 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole.

What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole?

The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole is O=[N+]([O-])c1cnn(Cc2noc(-c3ccccc3)n2)c1.

What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole?

The InChIKey is QCMMSBXNWKOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c18-17(19)10-6-13-16(7-10)8-11-14-12(20-15-11)9-4-2-1-3-5-9/h1-7H,8H2.

What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole?

3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 271.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 86992257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86992257 — identifiers, structure, computed properties (public domain)

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