4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole

C6H2N8O8 — CID 139179042

IUPAC4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole
SMILESO=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H2N8O8/c15-11(16)3-1(4(8-7-3)12(17)18)2-5(13(19)20)9-10-6(2)14(21)22/h(H,7,8)(H,9,10)
InChIKeyOWXVSTYOFTZTSE-UHFFFAOYSA-N
MW314.13 g/mol
LogP0.43
Rot. Bonds5

About 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole

4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole (PubChem CID 139179042) has the molecular formula C6H2N8O8 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole.

Molecular Properties

Compound Name4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole
PubChem CID139179042
Molecular FormulaC6H2N8O8
Molecular Weight314.13 g/mol
Exact Mass314.00
IUPAC Name4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole
SMILESO=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H2N8O8/c15-11(16)3-1(4(8-7-3)12(17)18)2-5(13(19)20)9-10-6(2)14(21)22/h(H,7,8)(H,9,10)
InChIKeyOWXVSTYOFTZTSE-UHFFFAOYSA-N
XLogP0.43
TPSA229.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole?
The IUPAC name of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole (CID 139179042) is 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole.
What is the SMILES notation for 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole?
The canonical SMILES for 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole is O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole?
The InChIKey is OWXVSTYOFTZTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N8O8/c15-11(16)3-1(4(8-7-3)12(17)18)2-5(13(19)20)9-10-6(2)14(21)22/h(H,7,8)(H,9,10).
What are the key properties of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole?
4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole has a molecular weight of 314.13 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole is sourced from PubChem (CID 139179042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).