[1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide

C8H4N12O12-2 — CID 177445173

IUPAC[1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide
SMILESO=[N+]([O-])[N-]c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[N-][N+](=O)[O-]
InChIInChI=1S/C8H4N12O12/c21-15(22)3-5(11-19(29)30)13(9-7(3)17(25)26)1-2-14-6(12-20(31)32)4(16(23)24)8(10-14)18(27)28/h1-2H2/q-2
InChIKeyXBQULQQKNXUQPP-UHFFFAOYSA-N
MW460.19 g/mol
LogP0.81
Rot. Bonds11

About [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide

[1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide (PubChem CID 177445173) has the molecular formula C8H4N12O12-2 and a molecular weight of 460.19 g/mol. Its IUPAC name is [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide.

Molecular Properties

Compound Name[1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide
PubChem CID177445173
Molecular FormulaC8H4N12O12-2
Molecular Weight460.19 g/mol
Exact Mass460.01
IUPAC Name[1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide
SMILESO=[N+]([O-])[N-]c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[N-][N+](=O)[O-]
InChIInChI=1S/C8H4N12O12/c21-15(22)3-5(11-19(29)30)13(9-7(3)17(25)26)1-2-14-6(12-20(31)32)4(16(23)24)8(10-14)18(27)28/h1-2H2/q-2
InChIKeyXBQULQQKNXUQPP-UHFFFAOYSA-N
XLogP0.81
TPSA322.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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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Related Compounds

disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)
CID 139177785
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665738
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
CID 19529994
1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine
CID 122380424
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668
2-(3,5-dibromo-4-nitropyrazol-1-yl)ethanol
CID 13007236
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19530085
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125493917
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide?
The IUPAC name of [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide (CID 177445173) is [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide.
What is the SMILES notation for [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide?
The canonical SMILES for [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide is O=[N+]([O-])[N-]c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1[N-][N+](=O)[O-].
What is the InChIKey of [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide?
The InChIKey is XBQULQQKNXUQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N12O12/c21-15(22)3-5(11-19(29)30)13(9-7(3)17(25)26)1-2-14-6(12-20(31)32)4(16(23)24)8(10-14)18(27)28/h1-2H2/q-2.
What are the key properties of [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide?
[1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide has a molecular weight of 460.19 g/mol, XLogP of 0.81, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dinitro-5-nitroazanidylpyrazol-1-yl)ethyl]-3,4-dinitropyrazol-5-yl]-nitroazanide is sourced from PubChem (CID 177445173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).