3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole

C7H2N8O6 — CID 166001611

IUPAC3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3nonc3[N+](=O)[O-])no2)n[nH]1
InChIInChI=1S/C7H2N8O6/c16-14(17)3-1-2(9-10-3)7-8-5(12-20-7)4-6(15(18)19)13-21-11-4/h1H,(H,9,10)
InChIKeyKQQCQLBYORQMOV-UHFFFAOYSA-N
MW294.14 g/mol
LogP0.33
Rot. Bonds4

About 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole

3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole (PubChem CID 166001611) has the molecular formula C7H2N8O6 and a molecular weight of 294.14 g/mol. Its IUPAC name is 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole
PubChem CID166001611
Molecular FormulaC7H2N8O6
Molecular Weight294.14 g/mol
Exact Mass294.01
IUPAC Name3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3nonc3[N+](=O)[O-])no2)n[nH]1
InChIInChI=1S/C7H2N8O6/c16-14(17)3-1-2(9-10-3)7-8-5(12-20-7)4-6(15(18)19)13-21-11-4/h1H,(H,9,10)
InChIKeyKQQCQLBYORQMOV-UHFFFAOYSA-N
XLogP0.33
TPSA192.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole?
The IUPAC name of 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole (CID 166001611) is 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole?
The canonical SMILES for 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole is O=[N+]([O-])c1cc(-c2nc(-c3nonc3[N+](=O)[O-])no2)n[nH]1.
What is the InChIKey of 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole?
The InChIKey is KQQCQLBYORQMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2N8O6/c16-14(17)3-1-2(9-10-3)7-8-5(12-20-7)4-6(15(18)19)13-21-11-4/h1H,(H,9,10).
What are the key properties of 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole?
3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole has a molecular weight of 294.14 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[5-(5-nitro-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 166001611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).