pyrazole-1-carbaldehyde

C4H4N2O — CID 22054419

IUPACpyrazole-1-carbaldehyde
SMILESO=Cn1cccn1
InChIInChI=1S/C4H4N2O/c7-4-6-3-1-2-5-6/h1-4H
InChIKeyDXKXZXHDDYMNSU-UHFFFAOYSA-N
MW96.09 g/mol
LogP-0.08
Rot. Bonds1

About pyrazole-1-carbaldehyde

pyrazole-1-carbaldehyde (PubChem CID 22054419) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is pyrazole-1-carbaldehyde.

Molecular Properties

Compound Namepyrazole-1-carbaldehyde
PubChem CID22054419
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Namepyrazole-1-carbaldehyde
SMILESO=Cn1cccn1
InChIInChI=1S/C4H4N2O/c7-4-6-3-1-2-5-6/h1-4H
InChIKeyDXKXZXHDDYMNSU-UHFFFAOYSA-N
XLogP-0.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.09
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyrazole-1-carbaldehyde 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 pyrazole-1-carbaldehyde?
The IUPAC name of pyrazole-1-carbaldehyde (CID 22054419) is pyrazole-1-carbaldehyde.
What is the SMILES notation for pyrazole-1-carbaldehyde?
The canonical SMILES for pyrazole-1-carbaldehyde is O=Cn1cccn1.
What is the InChIKey of pyrazole-1-carbaldehyde?
The InChIKey is DXKXZXHDDYMNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c7-4-6-3-1-2-5-6/h1-4H.
What are the key properties of pyrazole-1-carbaldehyde?
pyrazole-1-carbaldehyde has a molecular weight of 96.09 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carbaldehyde is sourced from PubChem (CID 22054419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).