2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 250511
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1(nc(c(c1C)CC(=O)O)C)CC(C)C
• Canonical SMILES: CC(Cn1nc(c(c1C)CC(=O)O)C)C
• InChI: InChI=1S/C11H18N2O2/c1-7(2)6-13-9(4)10(5-11(14)15)8(3)12-13/h7H,5-6H2,1-4H3,(H,14,15)
• InChIKey: QRVMFOVTGOXUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
• Synonyms: (1-isobutyl-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD07348595
• PubChem SID: 164306421
• PubChem CID: 7131172

CALCULATED PROPERTIES

• Acid pKa: 4.4574924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47979867
• LogD (pH = 7.4): -1.2724677
• Log P: 1.387926
• Molar Refractivity: 69.7544 cm^3
• Polarizability: 22.154898 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%