4-formyl-1H-pyrazole-5-carboxylic acid

C5H4N2O3 — CID 22478146

IUPAC4-formyl-1H-pyrazole-5-carboxylic acid
SMILESO=Cc1cn[nH]c1C(=O)O
InChIInChI=1S/C5H4N2O3/c8-2-3-1-6-7-4(3)5(9)10/h1-2H,(H,6,7)(H,9,10)
InChIKeyWLJIPMNJIBKQON-UHFFFAOYSA-N
MW140.10 g/mol
LogP-0.08
Rot. Bonds2

About 4-formyl-1H-pyrazole-5-carboxylic acid

4-formyl-1H-pyrazole-5-carboxylic acid (PubChem CID 22478146) has the molecular formula C5H4N2O3 and a molecular weight of 140.10 g/mol. Its IUPAC name is 4-formyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1H-pyrazole-5-carboxylic acid
PubChem CID22478146
Molecular FormulaC5H4N2O3
Molecular Weight140.10 g/mol
Exact Mass140.02
IUPAC Name4-formyl-1H-pyrazole-5-carboxylic acid
SMILESO=Cc1cn[nH]c1C(=O)O
InChIInChI=1S/C5H4N2O3/c8-2-3-1-6-7-4(3)5(9)10/h1-2H,(H,6,7)(H,9,10)
InChIKeyWLJIPMNJIBKQON-UHFFFAOYSA-N
XLogP-0.08
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-formyl-1H-pyrazole-5-carboxylic acid (CID 22478146) is 4-formyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-formyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-formyl-1H-pyrazole-5-carboxylic acid is O=Cc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-formyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is WLJIPMNJIBKQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3/c8-2-3-1-6-7-4(3)5(9)10/h1-2H,(H,6,7)(H,9,10).
What are the key properties of 4-formyl-1H-pyrazole-5-carboxylic acid?
4-formyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 140.10 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 22478146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).