(2E)-3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 228410
• Molecular Formular: C21H14N2O4
• Molecular Mass: 358.34686
• Monoisotopic Mass: 358.09535694
• SMILES: c1(c2nn(cc2/C=C/C(=O)O)c2ccccc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cc2ccccc2oc1=O)c1ccccc1
• InChI: InChI=1S/C21H14N2O4/c24-19(25)11-10-15-13-23(16-7-2-1-3-8-16)22-20(15)17-12-14-6-4-5-9-18(14)27-21(17)26/h1-13H,(H,24,25)/b11-10+
• InChIKey: NVGWKXSWQUQHHS-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: 3-[3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid

Database IDs

• MDL Number: MFCD01238732
• PubChem SID: 164284320
• PubChem CID: 1223218

CALCULATED PROPERTIES

• Acid pKa: 3.6938803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2809153
• LogD (pH = 7.4): 0.7778968
• Log P: 4.0859566
• Molar Refractivity: 100.9923 cm^3
• Polarizability: 38.304966 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.027

Product Information

• Purity: 95%