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

• ChemBase ID: 271648
• Molecular Formular: C13H10Cl2N2O2
• Molecular Mass: 297.1367
• Monoisotopic Mass: 296.01193293
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C13H10Cl2N2O2/c14-7-4-5-11(9(15)6-7)17-10-3-1-2-8(10)12(16-17)13(18)19/h4-6H,1-3H2,(H,18,19)
• InChIKey: QQGLPZJTZFWPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045196
• PubChem SID: 164327558
• PubChem CID: 14576136

CALCULATED PROPERTIES

• Acid pKa: 3.1467814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7543203
• LogD (pH = 7.4): 0.62786573
• Log P: 4.082366
• Molar Refractivity: 73.8262 cm^3
• Polarizability: 28.201675 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.193

Product Information

• Purity: 95%