1-(4-fluorophenyl)-4-propoxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115228
• Molecular Formular: C13H13FN2O3
• Molecular Mass: 264.2523232
• Monoisotopic Mass: 264.09102051
• SMILES: n1c(c(cn1c1ccc(cc1)F)OCCC)C(=O)O
• Canonical SMILES: CCCOc1cn(nc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C13H13FN2O3/c1-2-7-19-11-8-16(15-12(11)13(17)18)10-5-3-9(14)4-6-10/h3-6,8H,2,7H2,1H3,(H,17,18)
• InChIKey: QQWJTZBAWKRZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-propoxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-4-propoxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11986418
• PubChem SID: 162099892
• PubChem CID: 33676682

CALCULATED PROPERTIES

• Acid pKa: 3.8149366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2790796
• LogD (pH = 7.4): -0.28860483
• Log P: 2.9668586
• Molar Refractivity: 67.2561 cm^3
• Polarizability: 25.667099 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.236

Product Information

• Purity: 95+%