1,4-dinitropyrazole-3-carboxylic acid

C4H2N4O6 — CID 19620662

IUPAC1,4-dinitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C4H2N4O6/c9-4(10)3-2(7(11)12)1-6(5-3)8(13)14/h1H,(H,9,10)
InChIKeyKLXQYJYBEOMPSI-UHFFFAOYSA-N
MW202.08 g/mol
LogP-0.47
Rot. Bonds3

About 1,4-dinitropyrazole-3-carboxylic acid

1,4-dinitropyrazole-3-carboxylic acid (PubChem CID 19620662) has the molecular formula C4H2N4O6 and a molecular weight of 202.08 g/mol. Its IUPAC name is 1,4-dinitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dinitropyrazole-3-carboxylic acid
PubChem CID19620662
Molecular FormulaC4H2N4O6
Molecular Weight202.08 g/mol
Exact Mass202.00
IUPAC Name1,4-dinitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C4H2N4O6/c9-4(10)3-2(7(11)12)1-6(5-3)8(13)14/h1H,(H,9,10)
InChIKeyKLXQYJYBEOMPSI-UHFFFAOYSA-N
XLogP-0.47
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.08
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 1,4-dinitropyrazole-3-carboxylic acid 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-dinitropyrazole-3-carboxylic acid?
The IUPAC name of 1,4-dinitropyrazole-3-carboxylic acid (CID 19620662) is 1,4-dinitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1,4-dinitropyrazole-3-carboxylic acid?
The canonical SMILES for 1,4-dinitropyrazole-3-carboxylic acid is O=C(O)c1nn([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1,4-dinitropyrazole-3-carboxylic acid?
The InChIKey is KLXQYJYBEOMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O6/c9-4(10)3-2(7(11)12)1-6(5-3)8(13)14/h1H,(H,9,10).
What are the key properties of 1,4-dinitropyrazole-3-carboxylic acid?
1,4-dinitropyrazole-3-carboxylic acid has a molecular weight of 202.08 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitropyrazole-3-carboxylic acid is sourced from PubChem (CID 19620662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).