2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 37465
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: n1(nc(cc1C)C)CC1SCC(N1)C(=O)O
• Canonical SMILES: Cc1cc(nn1CC1NC(CS1)C(=O)O)C
• InChI: InChI=1S/C10H15N3O2S/c1-6-3-7(2)13(12-6)4-9-11-8(5-16-9)10(14)15/h3,8-9,11H,4-5H2,1-2H3,(H,14,15)
• InChIKey: ZOUDRAXEHREGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12028156
• PubChem SID: 161000772
• PubChem CID: 25220528

CALCULATED PROPERTIES

• Acid pKa: 2.7180197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7160732
• LogD (pH = 7.4): -2.3299239
• Log P: -1.7081208
• Molar Refractivity: 73.3924 cm^3
• Polarizability: 24.211876 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