2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 18826
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: n1(nc(cc1C1CC1)C(F)(F)F)C(C(=O)O)C
• Canonical SMILES: CC(n1nc(cc1C1CC1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H11F3N2O2/c1-5(9(16)17)15-7(6-2-3-6)4-8(14-15)10(11,12)13/h4-6H,2-3H2,1H3,(H,16,17)
• InChIKey: RVVYGXLNVQSKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• Synonyms: 2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid; 2-(5-Cyclopropyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD03419745
• PubChem SID: 160982133
• PubChem CID: 6485415

CALCULATED PROPERTIES

• Acid pKa: 3.5342991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3758293
• LogD (pH = 7.4): -1.0300952
• Log P: 2.334883
• Molar Refractivity: 63.4847 cm^3
• Polarizability: 19.328844 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.929

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%