3,5-dinitro-1-(nitromethyl)pyrazol-4-amine

C4H4N6O6 — CID 166068033

IUPAC3,5-dinitro-1-(nitromethyl)pyrazol-4-amine
SMILESNc1c([N+](=O)[O-])nn(C[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4H4N6O6/c5-2-3(9(13)14)6-7(1-8(11)12)4(2)10(15)16/h1,5H2
InChIKeyBBFUGBWBYVTGHM-UHFFFAOYSA-N
MW232.11 g/mol
LogP-0.48
Rot. Bonds4

About 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine

3,5-dinitro-1-(nitromethyl)pyrazol-4-amine (PubChem CID 166068033) has the molecular formula C4H4N6O6 and a molecular weight of 232.11 g/mol. Its IUPAC name is 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name3,5-dinitro-1-(nitromethyl)pyrazol-4-amine
PubChem CID166068033
Molecular FormulaC4H4N6O6
Molecular Weight232.11 g/mol
Exact Mass232.02
IUPAC Name3,5-dinitro-1-(nitromethyl)pyrazol-4-amine
SMILESNc1c([N+](=O)[O-])nn(C[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4H4N6O6/c5-2-3(9(13)14)6-7(1-8(11)12)4(2)10(15)16/h1,5H2
InChIKeyBBFUGBWBYVTGHM-UHFFFAOYSA-N
XLogP-0.48
TPSA173.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 5-0.48
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 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine?
The IUPAC name of 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine (CID 166068033) is 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine.
What is the SMILES notation for 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine?
The canonical SMILES for 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine is Nc1c([N+](=O)[O-])nn(C[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine?
The InChIKey is BBFUGBWBYVTGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6O6/c5-2-3(9(13)14)6-7(1-8(11)12)4(2)10(15)16/h1,5H2.
What are the key properties of 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine?
3,5-dinitro-1-(nitromethyl)pyrazol-4-amine has a molecular weight of 232.11 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1-(nitromethyl)pyrazol-4-amine is sourced from PubChem (CID 166068033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).