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

• ChemBase ID: 279035
• Molecular Formular: C13H11BrN2O2
• Molecular Mass: 307.14264
• Monoisotopic Mass: 306.0003896
• SMILES: c1(nn(c2c1CCC2)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C13H11BrN2O2/c14-8-3-1-4-9(7-8)16-11-6-2-5-10(11)12(15-16)13(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)
• InChIKey: GGFYZEOQSFWAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048680
• PubChem SID: 164334945
• PubChem CID: 16776233

CALCULATED PROPERTIES

• Acid pKa: 3.1469226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3150861
• LogD (pH = 7.4): 0.18854645
• Log P: 3.6430295
• Molar Refractivity: 71.8394 cm^3
• Polarizability: 27.206242 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%