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

• ChemBase ID: 278262
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: c1(nn(c(c1)C)CC(C(=O)O)C)C(F)(F)F
• Canonical SMILES: CC(C(=O)O)Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-5(8(15)16)4-14-6(2)3-7(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)
• InChIKey: XPHVOMAZLMVCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967209
• PubChem SID: 164334172
• PubChem CID: 17024664

CALCULATED PROPERTIES

• Acid pKa: 3.8153327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43463662
• LogD (pH = 7.4): -1.1330794
• Log P: 2.1223483
• Molar Refractivity: 61.0713 cm^3
• Polarizability: 18.225586 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%