5,5-dimethylpyrazole-3-carbaldehyde

C6H8N2O — CID 90746432

IUPAC5,5-dimethylpyrazole-3-carbaldehyde
SMILESCC1(C)C=C(C=O)N=N1
InChIInChI=1S/C6H8N2O/c1-6(2)3-5(4-9)7-8-6/h3-4H,1-2H3
InChIKeyUCKJQMHHWQNWOS-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.31
Rot. Bonds1

About 5,5-dimethylpyrazole-3-carbaldehyde

5,5-dimethylpyrazole-3-carbaldehyde (PubChem CID 90746432) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 5,5-dimethylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethylpyrazole-3-carbaldehyde
PubChem CID90746432
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name5,5-dimethylpyrazole-3-carbaldehyde
SMILESCC1(C)C=C(C=O)N=N1
InChIInChI=1S/C6H8N2O/c1-6(2)3-5(4-9)7-8-6/h3-4H,1-2H3
InChIKeyUCKJQMHHWQNWOS-UHFFFAOYSA-N
XLogP1.31
TPSA41.79 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 ≤ 51.31
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

5,5-dimethylpyrazole-3-sulfonamide
CID 174300775
6-ethyl-6-methylazepine-2-carbaldehyde
CID 175623753
2-(2,2-dimethylcyclopropyl)pyrimidine-5-carbaldehyde
CID 107924164
4,4-dimethyl-5H-1,2-oxazole-3-carbaldehyde
CID 174335286
2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde
CID 5063956
4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
CID 121220530
2-ethylpyrimidine-5-carbaldehyde
CID 3160971
2-amino-3-methyl-3,4-dihydroazocine-8-carbaldehyde
CID 123830192
5,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde
CID 12734583
3,5,5-trimethylcyclohexene-1-carbaldehyde
CID 11084067
pyrazine-2,6-dicarbaldehyde
CID 23496663
1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde
CID 142155779

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylpyrazole-3-carbaldehyde?
The IUPAC name of 5,5-dimethylpyrazole-3-carbaldehyde (CID 90746432) is 5,5-dimethylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5,5-dimethylpyrazole-3-carbaldehyde?
The canonical SMILES for 5,5-dimethylpyrazole-3-carbaldehyde is CC1(C)C=C(C=O)N=N1.
What is the InChIKey of 5,5-dimethylpyrazole-3-carbaldehyde?
The InChIKey is UCKJQMHHWQNWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6(2)3-5(4-9)7-8-6/h3-4H,1-2H3.
What are the key properties of 5,5-dimethylpyrazole-3-carbaldehyde?
5,5-dimethylpyrazole-3-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylpyrazole-3-carbaldehyde is sourced from PubChem (CID 90746432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).