2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 14117
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: n1(nc(cc1C)C)CCSCC(=O)O
• Canonical SMILES: OC(=O)CSCCn1nc(cc1C)C
• InChI: InChI=1S/C9H14N2O2S/c1-7-5-8(2)11(10-7)3-4-14-6-9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
• InChIKey: ZHSAXATXLOTZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(3,5-dimethylpyrazol-1-yl)ethyl]sulfanyl}acetic acid
• Synonyms: (2-(3,5-Dimethyl-1-pyrazolyl)ethylthio)acetic acid

Database IDs

• MDL Number: MFCD02044368
• PubChem SID: 160977424
• PubChem CID: 3127258

CALCULATED PROPERTIES

• Acid pKa: 4.2586694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71250963
• LogD (pH = 7.4): -2.3967633
• Log P: 0.31715453
• Molar Refractivity: 68.0607 cm^3
• Polarizability: 21.563046 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false