3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 11408
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(nc(cc1C)C)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(9(12)13)5-11-8(3)4-7(2)10-11/h4,6H,5H2,1-3H3,(H,12,13)
• InChIKey: JQGMPUXUJVGEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-propionic acid; 3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

Database IDs

• CAS Number: 436086-92-9
• MDL Number: MFCD03444758
• PubChem SID: 160974715
• PubChem CID: 2758649

CALCULATED PROPERTIES

• Acid pKa: 4.391094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26340505
• LogD (pH = 7.4): -1.9895887
• Log P: 0.6787141
• Molar Refractivity: 60.0611 cm^3
• Polarizability: 18.569824 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%