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

• ChemBase ID: 37470
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: n1(nc(c(c1C)C)C)CC1SCC(N1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C11H17N3O2S/c1-6-7(2)13-14(8(6)3)4-10-12-9(5-17-10)11(15)16/h9-10,12H,4-5H2,1-3H3,(H,15,16)
• InChIKey: UAUAVBQOKJUJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028161
• PubChem SID: 161000777
• PubChem CID: 25220533

CALCULATED PROPERTIES

• Molar Refractivity: 78.4336 cm^3
• Polarizability: 25.968466 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.590588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1728407
• LogD (pH = 7.4): -1.785409
• Log P: -1.1694278

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false