4-chloro-3-ethyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 245484
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(c(c(n[nH]1)CC)Cl)C(=O)O
• Canonical SMILES: CCc1n[nH]c(c1Cl)C(=O)O
• InChI: InChI=1S/C6H7ClN2O2/c1-2-3-4(7)5(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)
• InChIKey: MXDRWALJNSNSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16103389
• PubChem SID: 164301394
• PubChem CID: 61795671

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4046872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.798863
• LogD (pH = 7.4): -2.1123314
• Log P: 1.2909645
• Molar Refractivity: 40.9023 cm^3
• Polarizability: 15.162356 Å^3
• Polar Surface Area: 65.98 Å^2

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%