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

• ChemBase ID: 31955
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(c([nH]nc1)CC)C(=O)O
• Canonical SMILES: CCc1[nH]ncc1C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-5-4(6(9)10)3-7-8-5/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: XUSKPMMPOGGMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H-pyrazole-4-carboxylic acid; 5-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1H-pyrazole-4-carboxylic acid; 3-ethyl-2H-pyrazole-4-carboxylic acid
• Synonyms: 3-ethyl-1H-pyrazole-4-carboxylic acid; 5-Ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1007541-72-1
• MDL Number: MFCD07367322; MFCD08443864
• PubChem SID: 160995262
• PubChem CID: 23005664

CALCULATED PROPERTIES

• Acid pKa: 3.284628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5051086
• LogD (pH = 7.4): -2.6773612
• Log P: 0.4681248
• Molar Refractivity: 36.22 cm^3
• Polarizability: 13.149831 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.436

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%