1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile

C8H2N8O4 — CID 171920536

IUPAC1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2n[nH]c([N+](=O)[O-])c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2N8O4/c9-1-4-7(11-12-8(4)16(19)20)14-3-6(15(17)18)5(2-10)13-14/h3H,(H,11,12)
InChIKeyRVWSLIATQDLIOV-UHFFFAOYSA-N
MW274.16 g/mol
LogP0.16
Rot. Bonds3

About 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile

1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile (PubChem CID 171920536) has the molecular formula C8H2N8O4 and a molecular weight of 274.16 g/mol. Its IUPAC name is 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile
PubChem CID171920536
Molecular FormulaC8H2N8O4
Molecular Weight274.16 g/mol
Exact Mass274.02
IUPAC Name1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2n[nH]c([N+](=O)[O-])c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2N8O4/c9-1-4-7(11-12-8(4)16(19)20)14-3-6(15(17)18)5(2-10)13-14/h3H,(H,11,12)
InChIKeyRVWSLIATQDLIOV-UHFFFAOYSA-N
XLogP0.16
TPSA180.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 50.16
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'}

Analyze 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile?
The IUPAC name of 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile (CID 171920536) is 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile.
What is the SMILES notation for 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile?
The canonical SMILES for 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile is N#Cc1nn(-c2n[nH]c([N+](=O)[O-])c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile?
The InChIKey is RVWSLIATQDLIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2N8O4/c9-1-4-7(11-12-8(4)16(19)20)14-3-6(15(17)18)5(2-10)13-14/h3H,(H,11,12).
What are the key properties of 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile?
1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile has a molecular weight of 274.16 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-5-nitro-1H-pyrazol-3-yl)-4-nitropyrazole-3-carbonitrile is sourced from PubChem (CID 171920536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).