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

• ChemBase ID: 11468
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1cc(cn1)C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: BXXOXFNLGLMZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethylpyrazole-4-carboxylic acid
• Synonyms: 1-Ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 400858-54-0
• MDL Number: MFCD02090883
• PubChem SID: 160974775
• PubChem CID: 832221

CALCULATED PROPERTIES

• Acid pKa: 3.42725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6518766
• LogD (pH = 7.4): -2.9819722
• Log P: 0.41549674
• Molar Refractivity: 46.9662 cm^3
• Polarizability: 13.149297 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%