1,3-diethylpyrazole-4-carbaldehyde

C8H12N2O — CID 23005660

IUPAC1,3-diethylpyrazole-4-carbaldehyde
SMILESCCc1nn(CC)cc1C=O
InChIInChI=1S/C8H12N2O/c1-3-8-7(6-11)5-10(4-2)9-8/h5-6H,3-4H2,1-2H3
InChIKeyXQNSBAQKZITSMT-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.28
Rot. Bonds3

About 1,3-diethylpyrazole-4-carbaldehyde

1,3-diethylpyrazole-4-carbaldehyde (PubChem CID 23005660) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1,3-diethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-diethylpyrazole-4-carbaldehyde
PubChem CID23005660
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1,3-diethylpyrazole-4-carbaldehyde
SMILESCCc1nn(CC)cc1C=O
InChIInChI=1S/C8H12N2O/c1-3-8-7(6-11)5-10(4-2)9-8/h5-6H,3-4H2,1-2H3
InChIKeyXQNSBAQKZITSMT-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethylpyrazole-3-carbaldehyde
CID 7019416
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1-ethyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
CID 63992828
3-(2,5-dimethylfuran-3-yl)-1-ethylpyrazole-4-carbaldehyde
CID 61264346
1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
CID 61264154
3-(2,5-difluorophenyl)-1-ethylpyrazole-4-carbaldehyde
CID 61264153
1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 79820543
3-(5-bromo-2-methylthiophen-3-yl)-1-ethylpyrazole-4-carbaldehyde
CID 66232963
2-ethylindazole-5-carbaldehyde
CID 84717515
3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde
CID 165457660
1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde
CID 81042197

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylpyrazole-4-carbaldehyde?
The IUPAC name of 1,3-diethylpyrazole-4-carbaldehyde (CID 23005660) is 1,3-diethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-diethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-diethylpyrazole-4-carbaldehyde is CCc1nn(CC)cc1C=O.
What is the InChIKey of 1,3-diethylpyrazole-4-carbaldehyde?
The InChIKey is XQNSBAQKZITSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-8-7(6-11)5-10(4-2)9-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-diethylpyrazole-4-carbaldehyde?
1,3-diethylpyrazole-4-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 23005660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).