1-(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255275
• Molecular Formular: C13H13FN2O2
• Molecular Mass: 248.2529232
• Monoisotopic Mass: 248.09610589
• SMILES: c1(c(n(nc1)c1ccc(cc1)F)C(C)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C(C)C)C(=O)O
• InChI: InChI=1S/C13H13FN2O2/c1-8(2)12-11(13(17)18)7-15-16(12)10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,17,18)
• InChIKey: YHHZVKBRJOQRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-5-isopropyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971514
• PubChem SID: 164311185
• PubChem CID: 25658284

CALCULATED PROPERTIES

• Acid pKa: 3.2402086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69551295
• LogD (pH = 7.4): -0.49395627
• Log P: 2.9464056
• Molar Refractivity: 66.0376 cm^3
• Polarizability: 24.866718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%