1-ethenylpyrazole-4-carbaldehyde

C6H6N2O — CID 37134534

IUPAC1-ethenylpyrazole-4-carbaldehyde
SMILESC=Cn1cc(C=O)cn1
InChIInChI=1S/C6H6N2O/c1-2-8-4-6(5-9)3-7-8/h2-5H,1H2
InChIKeyPRSLZFDVLMBABM-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.80
Rot. Bonds2

About 1-ethenylpyrazole-4-carbaldehyde

1-ethenylpyrazole-4-carbaldehyde (PubChem CID 37134534) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 1-ethenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethenylpyrazole-4-carbaldehyde
PubChem CID37134534
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name1-ethenylpyrazole-4-carbaldehyde
SMILESC=Cn1cc(C=O)cn1
InChIInChI=1S/C6H6N2O/c1-2-8-4-6(5-9)3-7-8/h2-5H,1H2
InChIKeyPRSLZFDVLMBABM-UHFFFAOYSA-N
XLogP0.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.80
H-Bond Donors ≤ 50
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 1-ethenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-ethenylpyrazole-4-carbaldehyde (CID 37134534) is 1-ethenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethenylpyrazole-4-carbaldehyde is C=Cn1cc(C=O)cn1.
What is the InChIKey of 1-ethenylpyrazole-4-carbaldehyde?
The InChIKey is PRSLZFDVLMBABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-8-4-6(5-9)3-7-8/h2-5H,1H2.
What are the key properties of 1-ethenylpyrazole-4-carbaldehyde?
1-ethenylpyrazole-4-carbaldehyde has a molecular weight of 122.13 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 37134534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).