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

• ChemBase ID: 252550
• Molecular Formular: C14H13ClN2O3S
• Molecular Mass: 324.78262
• Monoisotopic Mass: 324.03354097
• SMILES: n1(c(c(c(n1)C)C=O)SCC(=O)O)Cc1c(Cl)cccc1
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C14H13ClN2O3S/c1-9-11(7-18)14(21-8-13(19)20)17(16-9)6-10-4-2-3-5-12(10)15/h2-5,7H,6,8H2,1H3,(H,19,20)
• InChIKey: AZFBXTZFBLIYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444389
• PubChem SID: 164308460
• PubChem CID: 16227283

CALCULATED PROPERTIES

• Acid pKa: 3.5791693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52516717
• LogD (pH = 7.4): -0.89837265
• Log P: 2.3099208
• Molar Refractivity: 93.7987 cm^3
• Polarizability: 31.353579 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%