1-phenyl-4-(prop-2-en-1-yloxy)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 253325
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1c(c(cn1c1ccccc1)OCC=C)C(=O)O
• Canonical SMILES: C=CCOc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-8-18-11-9-15(14-12(11)13(16)17)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,16,17)
• InChIKey: KSCGHLZOTNDTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(prop-2-en-1-yloxy)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-4-(prop-2-en-1-yloxy)pyrazole-3-carboxylic acid
• Synonyms: 4-(allyloxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040449
• PubChem SID: 164309235
• PubChem CID: 16227757

CALCULATED PROPERTIES

• Acid pKa: 3.8145623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98793566
• LogD (pH = 7.4): -0.57956237
• Log P: 2.6760762
• Molar Refractivity: 66.9298 cm^3
• Polarizability: 25.70692 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.703

Product Information

• Purity: 95%