1,3-dinitropyrazole

C3H2N4O4 — CID 23279529

IUPAC1,3-dinitropyrazole
SMILESO=[N+]([O-])c1ccn([N+](=O)[O-])n1
InChIInChI=1S/C3H2N4O4/c8-6(9)3-1-2-5(4-3)7(10)11/h1-2H
InChIKeyWDETXHQYBSBUJC-UHFFFAOYSA-N
MW158.07 g/mol
LogP-0.17
Rot. Bonds2

About 1,3-dinitropyrazole

1,3-dinitropyrazole (PubChem CID 23279529) has the molecular formula C3H2N4O4 and a molecular weight of 158.07 g/mol. Its IUPAC name is 1,3-dinitropyrazole.

Molecular Properties

Compound Name1,3-dinitropyrazole
PubChem CID23279529
Molecular FormulaC3H2N4O4
Molecular Weight158.07 g/mol
Exact Mass158.01
IUPAC Name1,3-dinitropyrazole
SMILESO=[N+]([O-])c1ccn([N+](=O)[O-])n1
InChIInChI=1S/C3H2N4O4/c8-6(9)3-1-2-5(4-3)7(10)11/h1-2H
InChIKeyWDETXHQYBSBUJC-UHFFFAOYSA-N
XLogP-0.17
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dinitropyrazole?
The IUPAC name of 1,3-dinitropyrazole (CID 23279529) is 1,3-dinitropyrazole.
What is the SMILES notation for 1,3-dinitropyrazole?
The canonical SMILES for 1,3-dinitropyrazole is O=[N+]([O-])c1ccn([N+](=O)[O-])n1.
What is the InChIKey of 1,3-dinitropyrazole?
The InChIKey is WDETXHQYBSBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O4/c8-6(9)3-1-2-5(4-3)7(10)11/h1-2H.
What are the key properties of 1,3-dinitropyrazole?
1,3-dinitropyrazole has a molecular weight of 158.07 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitropyrazole is sourced from PubChem (CID 23279529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).