3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate

C4H3N7O6 — CID 164576160

IUPAC3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate
SMILESO=[N+]([O-])c1[nH]nc(N2N=C([O-])O[NH2+]2)c1[N+](=O)[O-]
InChIInChI=1S/C4H3N7O6/c12-4-7-9(8-17-4)2-1(10(13)14)3(6-5-2)11(15)16/h8H,(H,5,6)(H,7,12)
InChIKeySGZBTBFTJBXZFW-UHFFFAOYSA-N
MW245.11 g/mol
LogP-2.91
Rot. Bonds3

About 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate

3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate (PubChem CID 164576160) has the molecular formula C4H3N7O6 and a molecular weight of 245.11 g/mol. Its IUPAC name is 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate.

Molecular Properties

Compound Name3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate
PubChem CID164576160
Molecular FormulaC4H3N7O6
Molecular Weight245.11 g/mol
Exact Mass245.01
IUPAC Name3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate
SMILESO=[N+]([O-])c1[nH]nc(N2N=C([O-])O[NH2+]2)c1[N+](=O)[O-]
InChIInChI=1S/C4H3N7O6/c12-4-7-9(8-17-4)2-1(10(13)14)3(6-5-2)11(15)16/h8H,(H,5,6)(H,7,12)
InChIKeySGZBTBFTJBXZFW-UHFFFAOYSA-N
XLogP-2.91
TPSA179.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 5-2.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate?
The IUPAC name of 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate (CID 164576160) is 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate.
What is the SMILES notation for 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate?
The canonical SMILES for 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate is O=[N+]([O-])c1[nH]nc(N2N=C([O-])O[NH2+]2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate?
The InChIKey is SGZBTBFTJBXZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N7O6/c12-4-7-9(8-17-4)2-1(10(13)14)3(6-5-2)11(15)16/h8H,(H,5,6)(H,7,12).
What are the key properties of 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate?
3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate has a molecular weight of 245.11 g/mol, XLogP of -2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dinitro-1H-pyrazol-3-yl)-2H-oxatriazol-2-ium-5-olate is sourced from PubChem (CID 164576160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).