4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

• ChemBase ID: 283604
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: c1(nn(c(c1)C)CCCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-6-5-7(9(10,11)12)13-14(6)4-2-3-8(15)16/h5H,2-4H2,1H3,(H,15,16)
• InChIKey: UFNIIMKJJIBPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696419
• PubChem SID: 180669135
• PubChem CID: 19622721

CALCULATED PROPERTIES

• Acid pKa: 3.8825037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24517882
• LogD (pH = 7.4): -1.3546634
• Log P: 1.8680233
• Molar Refractivity: 61.2518 cm^3
• Polarizability: 18.225615 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%