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

• ChemBase ID: 28198
• Molecular Formular: C13H12FN3O2S
• Molecular Mass: 293.3166832
• Monoisotopic Mass: 293.06342586
• SMILES: c1(C2NC(C(=O)O)CS2)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CSC(N1)c1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C13H12FN3O2S/c14-8-3-1-7(2-4-8)11-9(5-15-17-11)12-16-10(6-20-12)13(18)19/h1-5,10,12,16H,6H2,(H,15,17)(H,18,19)
• InChIKey: ZBMFNZYBCQOJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-[3-(4-Fluorophenyl)-1H-pyrazol-4-yl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971997
• PubChem SID: 160991505
• PubChem CID: 46736086

CALCULATED PROPERTIES

• Acid pKa: 2.673021
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11472508
• LogD (pH = 7.4): -0.78064823
• Log P: -0.09649014
• Molar Refractivity: 73.9394 cm^3
• Polarizability: 29.498184 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false