2-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 283828
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(c(nn(c1)C)C)CSCC(=O)O
• Canonical SMILES: Cc1nn(cc1CSCC(=O)O)C
• InChI: InChI=1S/C8H12N2O2S/c1-6-7(3-10(2)9-6)4-13-5-8(11)12/h3H,4-5H2,1-2H3,(H,11,12)
• InChIKey: GQEIVKMZGKCEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(1,3-dimethylpyrazol-4-yl)methyl]sulfanyl}acetic acid
• Synonyms: 2-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD04970137
• PubChem SID: 180669359
• PubChem CID: 19614617

CALCULATED PROPERTIES

• Acid pKa: 4.0145545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9844749
• LogD (pH = 7.4): -2.61424
• Log P: 0.3123502
• Molar Refractivity: 63.2806 cm^3
• Polarizability: 19.806711 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.407

Product Information

• Purity: 95%