1,4-dimethylpyrazole-5-carbaldehyde

C6H8N2O — CID 20718558

IUPAC1,4-dimethylpyrazole-5-carbaldehyde
SMILESCc1cnn(C)c1C=O
InChIInChI=1S/C6H8N2O/c1-5-3-7-8(2)6(5)4-9/h3-4H,1-2H3
InChIKeyLGRBNVXIPYCEFL-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.54
Rot. Bonds1

About 1,4-dimethylpyrazole-5-carbaldehyde

1,4-dimethylpyrazole-5-carbaldehyde (PubChem CID 20718558) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,4-dimethylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethylpyrazole-5-carbaldehyde
PubChem CID20718558
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1,4-dimethylpyrazole-5-carbaldehyde
SMILESCc1cnn(C)c1C=O
InChIInChI=1S/C6H8N2O/c1-5-3-7-8(2)6(5)4-9/h3-4H,1-2H3
InChIKeyLGRBNVXIPYCEFL-UHFFFAOYSA-N
XLogP0.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.54
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

1,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 579643
1-ethyl-3-methyl-1H-pyrazole-4-carbaldehyde
CID 573203
1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 847285
1-Methyl-1H-pyrazole-3-carboxaldehyde
CID 7026090
4-chloro-1-methyl-1H-pyrazole-3-carbaldehyde
CID 2782153
1-methyl-1H-pyrazole-5-carbaldehyde
CID 7019414
1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 28064317
1-Ethyl-5-methyl-1H-pyrazole-4-carbaldehyde
CID 573204
5-Methyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 1149978
4-bromo-1-methyl-1H-pyrazole-3-carbaldehyde
CID 2735595
4-bromo-1-methyl-1H-pyrazole-5-carbaldehyde
CID 2794634
1-ethyl-1H-pyrazole-5-carbaldehyde
CID 7009534

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrazole-5-carbaldehyde?
The IUPAC name of 1,4-dimethylpyrazole-5-carbaldehyde (CID 20718558) is 1,4-dimethylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1,4-dimethylpyrazole-5-carbaldehyde?
The canonical SMILES for 1,4-dimethylpyrazole-5-carbaldehyde is Cc1cnn(C)c1C=O.
What is the InChIKey of 1,4-dimethylpyrazole-5-carbaldehyde?
The InChIKey is LGRBNVXIPYCEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-3-7-8(2)6(5)4-9/h3-4H,1-2H3.
What are the key properties of 1,4-dimethylpyrazole-5-carbaldehyde?
1,4-dimethylpyrazole-5-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrazole-5-carbaldehyde is sourced from PubChem (CID 20718558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).