1,3-dimethyl-5-(prop-2-en-1-yloxy)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 243715
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(n(nc1C)C)OCC=C)C=O
• Canonical SMILES: C=CCOc1n(C)nc(c1C=O)C
• InChI: InChI=1S/C9H12N2O2/c1-4-5-13-9-8(6-12)7(2)10-11(9)3/h4,6H,1,5H2,2-3H3
• InChIKey: GFKFRBJZBNPZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(prop-2-en-1-yloxy)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-5-(prop-2-en-1-yloxy)pyrazole-4-carbaldehyde
• Synonyms: 1,3-dimethyl-5-(prop-2-en-1-yloxy)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD00665212
• PubChem SID: 164299625
• PubChem CID: 3722643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90753555
• LogD (pH = 7.4): 0.907844
• Log P: 0.90784794
• Molar Refractivity: 61.0161 cm^3
• Polarizability: 18.541399 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%