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

• ChemBase ID: 252549
• Molecular Formular: C14H13ClN2O3S
• Molecular Mass: 324.78262
• Monoisotopic Mass: 324.03354097
• SMILES: c1(n(nc(c1C=O)C)Cc1ccc(Cl)cc1)SCC(=O)O
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2O3S/c1-9-12(7-18)14(21-8-13(19)20)17(16-9)6-10-2-4-11(15)5-3-10/h2-5,7H,6,8H2,1H3,(H,19,20)
• InChIKey: ADXLMTLALRUHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444388
• PubChem SID: 164308459
• PubChem CID: 16227282

CALCULATED PROPERTIES

• Acid pKa: 3.515601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45973536
• LogD (pH = 7.4): -0.91959643
• Log P: 2.292606
• Molar Refractivity: 93.7987 cm^3
• Polarizability: 31.34819 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%