2-[(1-ethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid

• ChemBase ID: 283660
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(n(ncc1)CC)SCC(=O)O
• Canonical SMILES: CCn1nccc1SCC(=O)O
• InChI: InChI=1S/C7H10N2O2S/c1-2-9-6(3-4-8-9)12-5-7(10)11/h3-4H,2,5H2,1H3,(H,10,11)
• InChIKey: NNVOIOKXFKNKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-ethylpyrazol-3-yl)sulfanyl]acetic acid
• Synonyms: 2-[(1-ethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD09701874
• PubChem SID: 180669191
• PubChem CID: 25247900

CALCULATED PROPERTIES

• Acid pKa: 3.7102377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1580939
• LogD (pH = 7.4): -2.6638947
• Log P: 0.64207137
• Molar Refractivity: 57.9544 cm^3
• Polarizability: 18.047216 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%