2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid

• ChemBase ID: 62586
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: c1(nn(c2c1CCC2)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(c2c1CCC2)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)8-5-2-1-3-6(5)14(13-8)4-7(15)16/h1-4H2,(H,15,16)
• InChIKey: JJVIKYVCIPXTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)-4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
• Synonyms: (3-Trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-acetic acid; 2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD02732817
• PubChem SID: 162028325
• PubChem CID: 653577

CALCULATED PROPERTIES

• Acid pKa: 3.4572947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.118576564
• LogD (pH = 7.4): -1.4732682
• Log P: 1.9145672
• Molar Refractivity: 59.5604 cm^3
• Polarizability: 17.488937 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.46

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%