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

• ChemBase ID: 259609
• Molecular Formular: C13H10F2N2O2
• Molecular Mass: 264.2275064
• Monoisotopic Mass: 264.07103401
• SMILES: c1(nn(c2c1CCC2)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H10F2N2O2/c14-9-5-4-7(6-10(9)15)17-11-3-1-2-8(11)12(16-17)13(18)19/h4-6H,1-3H2,(H,18,19)
• InChIKey: NCGNNPLZBMVISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043481
• PubChem SID: 164315519
• PubChem CID: 16771183

CALCULATED PROPERTIES

• Acid pKa: 3.146917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8317335
• LogD (pH = 7.4): -0.29480296
• Log P: 3.1596806
• Molar Refractivity: 64.6494 cm^3
• Polarizability: 23.850853 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%