1-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 252802
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: c1(nn(c2c1CCCCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1CCCCC2)C(=O)O
• InChI: InChI=1S/C15H15FN2O2/c16-10-6-8-11(9-7-10)18-13-5-3-1-2-4-12(13)14(17-18)15(19)20/h6-9H,1-5H2,(H,19,20)
• InChIKey: PLMBWLDNELWLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08691149
• PubChem SID: 164308712
• PubChem CID: 16227433

CALCULATED PROPERTIES

• Acid pKa: 3.1469553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5781986
• LogD (pH = 7.4): 0.45163745
• Log P: 3.906116
• Molar Refractivity: 73.635 cm^3
• Polarizability: 27.74627 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 4.18

Product Information

• Purity: 95%