2-({1-[(2,6-dichlorophenyl)methyl]-4-formyl-3-methyl-1H-pyrazol-5-yl}sulfanyl)acetic acid

• ChemBase ID: 231669
• Molecular Formular: C14H12Cl2N2O3S
• Molecular Mass: 359.22768
• Monoisotopic Mass: 357.99456861
• SMILES: n1(c(c(c(n1)C)C=O)SCC(=O)O)Cc1c(Cl)cccc1Cl
• Canonical SMILES: O=Cc1c(C)nn(c1SCC(=O)O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H12Cl2N2O3S/c1-8-10(6-19)14(22-7-13(20)21)18(17-8)5-9-11(15)3-2-4-12(9)16/h2-4,6H,5,7H2,1H3,(H,20,21)
• InChIKey: VVOOIDAUVKRQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(2,6-dichlorophenyl)methyl]-4-formyl-3-methyl-1H-pyrazol-5-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({2-[(2,6-dichlorophenyl)methyl]-4-formyl-5-methylpyrazol-3-yl}sulfanyl)acetic acid
• Synonyms: [2-(2,6-Dichloro-benzyl)-4-formyl-5-methyl-2H-pyrazol-3-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD03988541
• PubChem SID: 164287579
• PubChem CID: 2434827

CALCULATED PROPERTIES

• Acid pKa: 3.4877498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.038664
• LogD (pH = 7.4): -0.3231273
• Log P: 2.8920186
• Molar Refractivity: 98.6035 cm^3
• Polarizability: 33.295433 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%