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

• ChemBase ID: 37456
• Molecular Formular: C8H11N3O2S
• Molecular Mass: 213.25684
• Monoisotopic Mass: 213.05719761
• SMILES: N1C(CSC1c1cnn(c1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1cnn(c1)C
• InChI: InChI=1S/C8H11N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-3,6-7,10H,4H2,1H3,(H,12,13)
• InChIKey: URGOHJSFVQDBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03180301
• PubChem SID: 161000763
• PubChem CID: 25220521

CALCULATED PROPERTIES

• Acid pKa: 2.5102034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1051838
• LogD (pH = 7.4): -2.944289
• Log P: -2.0622594
• Molar Refractivity: 64.1748 cm^3
• Polarizability: 20.701864 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false