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

• ChemBase ID: 28401
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n(ncc1)CC)C(=O)O
• Canonical SMILES: CCn1nccc1C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-8-5(6(9)10)3-4-7-8/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: FSMHDKRQCDWWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400755-43-3
• MDL Number: MFCD02090833
• PubChem SID: 160991708
• PubChem CID: 565702

CALCULATED PROPERTIES

• Acid pKa: 3.2840807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8676488
• LogD (pH = 7.4): -3.095042
• Log P: 0.33549786
• Molar Refractivity: 46.8437 cm^3
• Polarizability: 13.151328 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%