3,4,5-trinitropyrazol-1-amine

C3H2N6O6 — CID 87390960

IUPAC3,4,5-trinitropyrazol-1-amine
SMILESNn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C3H2N6O6/c4-6-3(9(14)15)1(7(10)11)2(5-6)8(12)13/h4H2
InChIKeyGPHXPXKMFXCGEG-UHFFFAOYSA-N
MW218.09 g/mol
LogP-0.68
Rot. Bonds3

About 3,4,5-trinitropyrazol-1-amine

3,4,5-trinitropyrazol-1-amine (PubChem CID 87390960) has the molecular formula C3H2N6O6 and a molecular weight of 218.09 g/mol. Its IUPAC name is 3,4,5-trinitropyrazol-1-amine.

Molecular Properties

Compound Name3,4,5-trinitropyrazol-1-amine
PubChem CID87390960
Molecular FormulaC3H2N6O6
Molecular Weight218.09 g/mol
Exact Mass218.00
IUPAC Name3,4,5-trinitropyrazol-1-amine
SMILESNn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C3H2N6O6/c4-6-3(9(14)15)1(7(10)11)2(5-6)8(12)13/h4H2
InChIKeyGPHXPXKMFXCGEG-UHFFFAOYSA-N
XLogP-0.68
TPSA173.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3,4,5-trinitropyrazol-1-amine?
The IUPAC name of 3,4,5-trinitropyrazol-1-amine (CID 87390960) is 3,4,5-trinitropyrazol-1-amine.
What is the SMILES notation for 3,4,5-trinitropyrazol-1-amine?
The canonical SMILES for 3,4,5-trinitropyrazol-1-amine is Nn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4,5-trinitropyrazol-1-amine?
The InChIKey is GPHXPXKMFXCGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N6O6/c4-6-3(9(14)15)1(7(10)11)2(5-6)8(12)13/h4H2.
What are the key properties of 3,4,5-trinitropyrazol-1-amine?
3,4,5-trinitropyrazol-1-amine has a molecular weight of 218.09 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trinitropyrazol-1-amine is sourced from PubChem (CID 87390960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).