2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 278229
• Molecular Formular: C8H8ClF3N2O2
• Molecular Mass: 256.6095296
• Monoisotopic Mass: 256.02263985
• SMILES: n1(nc(c(c1C)Cl)C(F)(F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)Cl)C(F)(F)F)C
• InChI: InChI=1S/C8H8ClF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
• InChIKey: DNXCHZFSKZIXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• Synonyms: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD03419688
• PubChem SID: 164334139
• PubChem CID: 17024557

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.009799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06132269
• LogD (pH = 7.4): -0.9582852
• Log P: 2.5151582
• Molar Refractivity: 61.0961 cm^3
• Polarizability: 18.503412 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%