5-ethyl-1H-pyrazole-3-carbaldehyde

C6H8N2O — CID 22477853

IUPAC5-ethyl-1H-pyrazole-3-carbaldehyde
SMILESCCc1cc(C=O)n[nH]1
InChIInChI=1S/C6H8N2O/c1-2-5-3-6(4-9)8-7-5/h3-4H,2H2,1H3,(H,7,8)
InChIKeyYJDHAJGVDHPKGV-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.78
Rot. Bonds2

About 5-ethyl-1H-pyrazole-3-carbaldehyde

5-ethyl-1H-pyrazole-3-carbaldehyde (PubChem CID 22477853) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 5-ethyl-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-1H-pyrazole-3-carbaldehyde
PubChem CID22477853
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name5-ethyl-1H-pyrazole-3-carbaldehyde
SMILESCCc1cc(C=O)n[nH]1
InChIInChI=1S/C6H8N2O/c1-2-5-3-6(4-9)8-7-5/h3-4H,2H2,1H3,(H,7,8)
InChIKeyYJDHAJGVDHPKGV-UHFFFAOYSA-N
XLogP0.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.78
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 5-ethyl-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-ethyl-1H-pyrazole-3-carbaldehyde (CID 22477853) is 5-ethyl-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-ethyl-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-ethyl-1H-pyrazole-3-carbaldehyde is CCc1cc(C=O)n[nH]1.
What is the InChIKey of 5-ethyl-1H-pyrazole-3-carbaldehyde?
The InChIKey is YJDHAJGVDHPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-5-3-6(4-9)8-7-5/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 5-ethyl-1H-pyrazole-3-carbaldehyde?
5-ethyl-1H-pyrazole-3-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 22477853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).