3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264324
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(OCC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H20N2O3/c1-14(2)13-25-17-10-8-15(9-11-17)19-18(20(23)24)12-22(21-19)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24)
• InChIKey: CHTCDJSNOVPGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04639701
• PubChem SID: 164320234
• PubChem CID: 977145

CALCULATED PROPERTIES

• Acid pKa: 3.3617032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7074783
• LogD (pH = 7.4): 1.4229144
• Log P: 4.8363547
• Molar Refractivity: 96.6475 cm^3
• Polarizability: 38.749 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.879

Product Information

• Purity: 95%