5-nitropyrazole-1,3-dicarboxylic acid

C5H3N3O6 — CID 90770466

IUPAC5-nitropyrazole-1,3-dicarboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])n(C(=O)O)n1
InChIInChI=1S/C5H3N3O6/c9-4(10)2-1-3(8(13)14)7(6-2)5(11)12/h1H,(H,9,10)(H,11,12)
InChIKeyWBWRDNLHPGDKNO-UHFFFAOYSA-N
MW201.09 g/mol
LogP0.02
Rot. Bonds2

About 5-nitropyrazole-1,3-dicarboxylic acid

5-nitropyrazole-1,3-dicarboxylic acid (PubChem CID 90770466) has the molecular formula C5H3N3O6 and a molecular weight of 201.09 g/mol. Its IUPAC name is 5-nitropyrazole-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-nitropyrazole-1,3-dicarboxylic acid
PubChem CID90770466
Molecular FormulaC5H3N3O6
Molecular Weight201.09 g/mol
Exact Mass201.00
IUPAC Name5-nitropyrazole-1,3-dicarboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])n(C(=O)O)n1
InChIInChI=1S/C5H3N3O6/c9-4(10)2-1-3(8(13)14)7(6-2)5(11)12/h1H,(H,9,10)(H,11,12)
InChIKeyWBWRDNLHPGDKNO-UHFFFAOYSA-N
XLogP0.02
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.09
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-nitropyrazole-1,3-dicarboxylic acid?
The IUPAC name of 5-nitropyrazole-1,3-dicarboxylic acid (CID 90770466) is 5-nitropyrazole-1,3-dicarboxylic acid.
What is the SMILES notation for 5-nitropyrazole-1,3-dicarboxylic acid?
The canonical SMILES for 5-nitropyrazole-1,3-dicarboxylic acid is O=C(O)c1cc([N+](=O)[O-])n(C(=O)O)n1.
What is the InChIKey of 5-nitropyrazole-1,3-dicarboxylic acid?
The InChIKey is WBWRDNLHPGDKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O6/c9-4(10)2-1-3(8(13)14)7(6-2)5(11)12/h1H,(H,9,10)(H,11,12).
What are the key properties of 5-nitropyrazole-1,3-dicarboxylic acid?
5-nitropyrazole-1,3-dicarboxylic acid has a molecular weight of 201.09 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropyrazole-1,3-dicarboxylic acid is sourced from PubChem (CID 90770466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).