ethyl 1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate

• ChemBase ID: 254234
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CCC2)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O2/c1-2-20-15(19)14-12-4-3-5-13(12)18(17-14)11-8-6-10(16)7-9-11/h6-9H,2-5H2,1H3
• InChIKey: VDTGPKSNSIDZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-fluorophenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-fluorophenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• Synonyms: ethyl 1-(4-fluorophenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD08858063
• PubChem SID: 164310144
• PubChem CID: 16365246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5196805
• LogD (pH = 7.4): 3.5196807
• Log P: 3.5196807
• Molar Refractivity: 73.9507 cm^3
• Polarizability: 27.99254 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.809

Product Information

• Purity: 95%