3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 16901
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(n(nc(c1)CC)C)C(=O)O
• Canonical SMILES: CCc1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-3-5-4-6(7(10)11)9(2)8-5/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: AYPCLZDGADHRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-ethyl-2-methylpyrazole-3-carboxylic acid
• Synonyms: 5-Ethyl-2-methyl-2H-pyrazole-3-carboxylic acid; 3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 26308-42-9
• MDL Number: MFCD03086079
• PubChem SID: 160980208
• PubChem CID: 820565

CALCULATED PROPERTIES

• Acid pKa: 3.314838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3919629
• LogD (pH = 7.4): -2.6197793
• Log P: 0.6562229
• Molar Refractivity: 51.3135 cm^3
• Polarizability: 14.897763 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false