3-[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 37854
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c1cc(cc2c1OCO2)c1nn(cc1CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C19H16N2O4/c22-18(23)9-7-14-11-21(15-4-2-1-3-5-15)20-19(14)13-6-8-16-17(10-13)25-12-24-16/h1-6,8,10-11H,7,9,12H2,(H,22,23)
• InChIKey: HCSUJSDQIGCTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[3-(1,3-Benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD12028372
• PubChem SID: 161001161
• PubChem CID: 25220743

CALCULATED PROPERTIES

• Acid pKa: 3.9575114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2454655
• LogD (pH = 7.4): 0.61369985
• Log P: 3.7976904
• Molar Refractivity: 90.8594 cm^3
• Polarizability: 36.846405 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false