1-(2-chloroethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 273297
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(cn(nc1)CCCl)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1)CCCl
• InChI: InChI=1S/C6H7ClN2O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,1-2H2,(H,10,11)
• InChIKey: WEYQTKWTPPRMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloroethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-chloroethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09028389
• PubChem SID: 164329207
• PubChem CID: 16767335

CALCULATED PROPERTIES

• Acid pKa: 3.4269376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.344321
• LogD (pH = 7.4): -2.6743252
• Log P: 0.7231786
• Molar Refractivity: 51.5609 cm^3
• Polarizability: 15.069492 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%