2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 37461
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: N1C(CSC1c1c(nn(c1)CC)C)C(=O)O
• Canonical SMILES: Cc1nn(cc1C1NC(CS1)C(=O)O)CC
• InChI: InChI=1S/C10H15N3O2S/c1-3-13-4-7(6(2)12-13)9-11-8(5-16-9)10(14)15/h4,8-9,11H,3,5H2,1-2H3,(H,14,15)
• InChIKey: KKLBTWRDGHHNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03180302
• PubChem SID: 161000768
• PubChem CID: 25220524

CALCULATED PROPERTIES

• Acid pKa: 2.9658847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5271173
• LogD (pH = 7.4): -2.404004
• Log P: -1.490241
• Molar Refractivity: 73.5149 cm^3
• Polarizability: 24.282986 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false