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

• ChemBase ID: 37463
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: N1C(CSC1c1c(nn(c1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)C1SCC(N1)C(=O)O)C
• InChI: InChI=1S/C11H17N3O2S/c1-4-14-7(3)9(6(2)13-14)10-12-8(5-17-10)11(15)16/h8,10,12H,4-5H2,1-3H3,(H,15,16)
• InChIKey: XTLKSRMOLPDKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12028154
• PubChem SID: 161000770
• PubChem CID: 25220526

CALCULATED PROPERTIES

• Acid pKa: 2.3694158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2972838
• LogD (pH = 7.4): -2.1597009
• Log P: -1.2667439
• Molar Refractivity: 78.6646 cm^3
• Polarizability: 26.038939 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