1-(2-fluoro-4-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 271754
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C14H13FN2O2/c1-8-5-6-12(10(15)7-8)17-11-4-2-3-9(11)13(16-17)14(18)19/h5-7H,2-4H2,1H3,(H,18,19)
• InChIKey: JVVJFPDQLRMQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluoro-4-methylphenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-(2-fluoro-4-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12559985
• PubChem SID: 164327664
• PubChem CID: 28974091

CALCULATED PROPERTIES

• Acid pKa: 3.1466424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2022526
• LogD (pH = 7.4): 0.0758824
• Log P: 3.5304
• Molar Refractivity: 69.4742 cm^3
• Polarizability: 25.845465 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%