2-({4-formyl-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl}sulfanyl)acetic acid

• ChemBase ID: 252493
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: c1(n(nc(c1C=O)C)Cc1ccc(cc1)C)SCC(=O)O
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O3S/c1-10-3-5-12(6-4-10)7-17-15(21-9-14(19)20)13(8-18)11(2)16-17/h3-6,8H,7,9H2,1-2H3,(H,19,20)
• InChIKey: PAVDPRMTBAZXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-formyl-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({4-formyl-5-methyl-2-[(4-methylphenyl)methyl]pyrazol-3-yl}sulfanyl)acetic acid
• Synonyms: {[4-formyl-3-methyl-1-(4-methylbenzyl)-1H-pyrazol-5-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD08166703
• PubChem SID: 164308403
• PubChem CID: 16227246

CALCULATED PROPERTIES

• Acid pKa: 3.6910193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54511017
• LogD (pH = 7.4): -0.9478375
• Log P: 2.241514
• Molar Refractivity: 94.0351 cm^3
• Polarizability: 31.193666 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%