1,3,4-trinitropyrazole

C3HN5O6 — CID 23279530

IUPAC1,3,4-trinitropyrazole
SMILESO=[N+]([O-])c1cn([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C3HN5O6/c9-6(10)2-1-5(8(13)14)4-3(2)7(11)12/h1H
InChIKeyUBOMOJSHQSDQOE-UHFFFAOYSA-N
MW203.07 g/mol
LogP-0.26
Rot. Bonds3

About 1,3,4-trinitropyrazole

1,3,4-trinitropyrazole (PubChem CID 23279530) has the molecular formula C3HN5O6 and a molecular weight of 203.07 g/mol. Its IUPAC name is 1,3,4-trinitropyrazole.

Molecular Properties

Compound Name1,3,4-trinitropyrazole
PubChem CID23279530
Molecular FormulaC3HN5O6
Molecular Weight203.07 g/mol
Exact Mass202.99
IUPAC Name1,3,4-trinitropyrazole
SMILESO=[N+]([O-])c1cn([N+](=O)[O-])nc1[N+](=O)[O-]
InChIInChI=1S/C3HN5O6/c9-6(10)2-1-5(8(13)14)4-3(2)7(11)12/h1H
InChIKeyUBOMOJSHQSDQOE-UHFFFAOYSA-N
XLogP-0.26
TPSA147.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1,3,4-trinitropyrazole?
The IUPAC name of 1,3,4-trinitropyrazole (CID 23279530) is 1,3,4-trinitropyrazole.
What is the SMILES notation for 1,3,4-trinitropyrazole?
The canonical SMILES for 1,3,4-trinitropyrazole is O=[N+]([O-])c1cn([N+](=O)[O-])nc1[N+](=O)[O-].
What is the InChIKey of 1,3,4-trinitropyrazole?
The InChIKey is UBOMOJSHQSDQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN5O6/c9-6(10)2-1-5(8(13)14)4-3(2)7(11)12/h1H.
What are the key properties of 1,3,4-trinitropyrazole?
1,3,4-trinitropyrazole has a molecular weight of 203.07 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trinitropyrazole is sourced from PubChem (CID 23279530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).