3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde

C4H4N2O3 — CID 135763221

IUPAC3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
SMILESO=Cc1c(O)[nH][nH]c1=O
InChIInChI=1S/C4H4N2O3/c7-1-2-3(8)5-6-4(2)9/h1H,(H3,5,6,8,9)
InChIKeyFWLAABGFLUOKBQ-UHFFFAOYSA-N
MW128.09 g/mol
LogP-0.78
Rot. Bonds1

About 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde

3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde (PubChem CID 135763221) has the molecular formula C4H4N2O3 and a molecular weight of 128.09 g/mol. Its IUPAC name is 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
PubChem CID135763221
Molecular FormulaC4H4N2O3
Molecular Weight128.09 g/mol
Exact Mass128.02
IUPAC Name3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
SMILESO=Cc1c(O)[nH][nH]c1=O
InChIInChI=1S/C4H4N2O3/c7-1-2-3(8)5-6-4(2)9/h1H,(H3,5,6,8,9)
InChIKeyFWLAABGFLUOKBQ-UHFFFAOYSA-N
XLogP-0.78
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
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 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
The IUPAC name of 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde (CID 135763221) is 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde.
What is the SMILES notation for 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
The canonical SMILES for 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde is O=Cc1c(O)[nH][nH]c1=O.
What is the InChIKey of 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
The InChIKey is FWLAABGFLUOKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3/c7-1-2-3(8)5-6-4(2)9/h1H,(H3,5,6,8,9).
What are the key properties of 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde has a molecular weight of 128.09 g/mol, XLogP of -0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-oxo-1,2-dihydropyrazole-4-carbaldehyde is sourced from PubChem (CID 135763221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).