2-methyl-2-(3-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283750
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(C(C(=O)O)(C)C)nc(cc1)C
• Canonical SMILES: OC(=O)C(n1ccc(n1)C)(C)C
• InChI: InChI=1S/C8H12N2O2/c1-6-4-5-10(9-6)8(2,3)7(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: YVHCBXLFZXPSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(3-methylpyrazol-1-yl)propanoic acid
• Synonyms: 2-methyl-2-(3-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04967800
• PubChem SID: 180669281
• PubChem CID: 19618574

CALCULATED PROPERTIES

• Acid pKa: 3.916506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6764394
• LogD (pH = 7.4): -2.242708
• Log P: 0.7201764
• Molar Refractivity: 54.8447 cm^3
• Polarizability: 16.814892 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%