5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 16582
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1(c(c(cn1)C=O)C)CC=C
• Canonical SMILES: C=CCn1ncc(c1C)C=O
• InChI: InChI=1S/C8H10N2O/c1-3-4-10-7(2)8(6-11)5-9-10/h3,5-6H,1,4H2,2H3
• InChIKey: DUBVKFJTRDGXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-(prop-2-en-1-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-Allyl-5-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 957313-16-5
• MDL Number: MFCD02855987
• PubChem SID: 160979889
• PubChem CID: 3145197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.044356
• LogD (pH = 7.4): 1.0444186
• Log P: 1.0444194
• Molar Refractivity: 55.8578 cm^3
• Polarizability: 16.08261 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false