(2E)-3-[1-benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 242692
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)CC)/C=C/C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nn(cc1/C=C/C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-2-16-8-10-18(11-9-16)21-19(12-13-20(24)25)15-23(22-21)14-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,24,25)/b13-12+
• InChIKey: QIFRYXOWETUXID-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD06372767
• PubChem SID: 164298602
• PubChem CID: 6235451

CALCULATED PROPERTIES

• Acid pKa: 4.229922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.987248
• LogD (pH = 7.4): 2.265334
• Log P: 5.279485
• Molar Refractivity: 110.9823 cm^3
• Polarizability: 38.94955 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.248

Product Information

• Purity: 95%