1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 13186
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c(nn(c1)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-3-9-4-6(7(10)11)5(2)8-9/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: DTJLXXLXQPOQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 113131-46-7; 26308-42-9
• MDL Number: MFCD02090878
• PubChem SID: 160976493
• PubChem CID: 1075881

CALCULATED PROPERTIES

• Acid pKa: 3.301738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7265284
• LogD (pH = 7.4): -2.897747
• Log P: 0.25920507
• Molar Refractivity: 51.5577 cm^3
• Polarizability: 14.896024 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%