2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 58527
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(c(c(c(n1)C)CC)C)C(C)C(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)C(C(=O)O)C
• InChI: InChI=1S/C10H16N2O2/c1-5-9-6(2)11-12(7(9)3)8(4)10(13)14/h8H,5H2,1-4H3,(H,13,14)
• InChIKey: DKRKMHDVHODWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanoic acid

Database IDs

• MDL Number: MFCD14601895
• PubChem SID: 162063290
• PubChem CID: 46318346

CALCULATED PROPERTIES

• Acid pKa: 4.215055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31907776
• LogD (pH = 7.4): -1.3615106
• Log P: 1.3875061
• Molar Refractivity: 64.9233 cm^3
• Polarizability: 20.325603 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false