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

• ChemBase ID: 253607
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c12c(nn(c1/C(=C/c1ccccc1)/CC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CC/C/2=C\c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N2O2/c23-20(24)18-17-12-11-15(13-14-7-3-1-4-8-14)19(17)22(21-18)16-9-5-2-6-10-16/h1-10,13H,11-12H2,(H,23,24)/b15-13+
• InChIKey: LUIFIKCIOJNWNE-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E)-1-phenyl-6-(phenylmethylidene)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: (6E)-1-phenyl-6-(phenylmethylidene)-4H,5H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: (6E)-6-benzylidene-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09702169
• PubChem SID: 164309517
• PubChem CID: 16227923

CALCULATED PROPERTIES

• Acid pKa: 3.137561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3753366
• LogD (pH = 7.4): 1.2555722
• Log P: 4.7114296
• Molar Refractivity: 94.1572 cm^3
• Polarizability: 35.814377 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.908

Product Information

• Purity: 95%