1H-pyrazole-4-carbaldehyde

C4H4N2O — CID 5130673

IUPAC1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1
InChIInChI=1S/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6)
InChIKeyLRGBDJBDJXZTTD-UHFFFAOYSA-N
MW96.09 g/mol
LogP0.22
Rot. Bonds1

About 1H-pyrazole-4-carbaldehyde

1H-pyrazole-4-carbaldehyde (PubChem CID 5130673) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is 1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1H-pyrazole-4-carbaldehyde
PubChem CID5130673
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Name1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1
InChIInChI=1S/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6)
InChIKeyLRGBDJBDJXZTTD-UHFFFAOYSA-N
XLogP0.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.09
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-4-carbaldehyde?
The IUPAC name of 1H-pyrazole-4-carbaldehyde (CID 5130673) is 1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1.
What is the InChIKey of 1H-pyrazole-4-carbaldehyde?
The InChIKey is LRGBDJBDJXZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6).
What are the key properties of 1H-pyrazole-4-carbaldehyde?
1H-pyrazole-4-carbaldehyde has a molecular weight of 96.09 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 5130673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).