1-ethyl-5-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24976
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1n(c(c(c1)C=O)C)CC
• Canonical SMILES: Cc1c(C=O)cnn1CC
• InChI: InChI=1S/C7H10N2O/c1-3-9-6(2)7(5-10)4-8-9/h4-5H,3H2,1-2H3
• InChIKey: BVTRLDWWMDFELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-ethyl-5-methylpyrazole-4-carbaldehyde
• Synonyms: 1-Ethyl-5-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 933778-29-1
• MDL Number: MFCD02056531
• PubChem SID: 160988283
• PubChem CID: 573204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66990834
• LogD (pH = 7.4): 0.66997665
• Log P: 0.6699775
• Molar Refractivity: 51.4437 cm^3
• Polarizability: 14.412391 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.795

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%