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

• ChemBase ID: 57560
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1n(cc(c1)C=O)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C=O
• InChI: InChI=1S/C7H8N2O/c1-2-3-9-5-7(6-10)4-8-9/h2,4-6H,1,3H2
• InChIKey: LIMBCPYABYDBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78758-36-8
• MDL Number: MFCD12827481
• PubChem SID: 162062323
• PubChem CID: 45791205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8448391
• LogD (pH = 7.4): 0.8448578
• Log P: 0.84485805
• Molar Refractivity: 50.7081 cm^3
• Polarizability: 14.321746 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