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

• ChemBase ID: 271617
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C15H16N2O2/c1-9-6-7-12(10(2)8-9)17-13-5-3-4-11(13)14(16-17)15(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)
• InChIKey: NPKVHGWVRWFRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693476
• PubChem SID: 164327527
• PubChem CID: 43123858

CALCULATED PROPERTIES

• Acid pKa: 3.1468997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5731596
• LogD (pH = 7.4): 0.44663376
• Log P: 3.9011195
• Molar Refractivity: 74.299 cm^3
• Polarizability: 27.905514 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%