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

• ChemBase ID: 283730
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: n1(nc(cc1C)C(F)(F)F)C(C(=O)O)CC
• Canonical SMILES: CCC(n1nc(cc1C)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H11F3N2O2/c1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h4,6H,3H2,1-2H3,(H,15,16)
• InChIKey: XKONCEKLNBIPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967809
• PubChem SID: 180669261
• PubChem CID: 19576698

CALCULATED PROPERTIES

• Acid pKa: 3.5249822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4654562
• LogD (pH = 7.4): -0.9343083
• Log P: 2.433636
• Molar Refractivity: 60.8153 cm^3
• Polarizability: 18.225067 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%