4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

• ChemBase ID: 242705
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N1(N=C(CC1c1ccc(cc1)OC)c1ccccc1)C(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C1CC(=NN1C(=O)CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)21-22(18)19(23)11-12-20(24)25/h2-10,18H,11-13H2,1H3,(H,24,25)
• InChIKey: MZYCUVCDGLERQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydropyrazol-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01051674
• PubChem SID: 164298615
• PubChem CID: 3113153

CALCULATED PROPERTIES

• Acid pKa: 4.0096035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0667288
• LogD (pH = 7.4): -0.5863091
• Log P: 2.567555
• Molar Refractivity: 96.0601 cm^3
• Polarizability: 37.04356 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%