3-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase ID: 115335
• Molecular Formular: C17H16FN3O2S
• Molecular Mass: 345.3912432
• Monoisotopic Mass: 345.09472599
• SMILES: n1(c2nc(cs2)c2ccc(cc2)F)nc(c(c1C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3O2S/c1-10-14(7-8-16(22)23)11(2)21(20-10)17-19-15(9-24-17)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
• InChIKey: VTNODBWETVLFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• Synonyms: 3-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

Database IDs

• MDL Number: MFCD11986470
• PubChem SID: 162100215
• PubChem CID: 33676939

CALCULATED PROPERTIES

• Acid pKa: 4.8111014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2157853
• LogD (pH = 7.4): 1.4427758
• Log P: 3.9911332
• Molar Refractivity: 89.7318 cm^3
• Polarizability: 34.712093 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.911

Product Information

• Purity: 95+%