methyl 3-oxo-4-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoate

• ChemBase ID: 62582
• Molecular Formular: C12H13F3N2O3
• Molecular Mass: 290.2384296
• Monoisotopic Mass: 290.08782695
• SMILES: c1(nn(c2c1CCC2)CC(=O)CC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)CC(=O)Cn1nc(c2c1CCC2)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-20-10(19)5-7(18)6-17-9-4-2-3-8(9)11(16-17)12(13,14)15/h2-6H2,1H3
• InChIKey: WLCAAQZAWHFCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-4-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoate
• IUPAC Traditional name: methyl 3-oxo-4-[3-(trifluoromethyl)-4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoate
• Synonyms: 3-Oxo-4-(3-trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-butyric acid methyl ester

Database IDs

• MDL Number: MFCD16621795
• PubChem SID: 162028321
• PubChem CID: 46949918

CALCULATED PROPERTIES

• Acid pKa: 10.439906
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5156415
• LogD (pH = 7.4): 2.5152528
• Log P: 2.2823153
• Molar Refractivity: 74.2247 cm^3
• Polarizability: 23.259722 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false