5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 16897
• Molecular Formular: C8H5ClN2O2S
• Molecular Mass: 228.6555
• Monoisotopic Mass: 227.97602609
• SMILES: c1(c2sc(cc2)Cl)cc([nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n[nH]1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H5ClN2O2S/c9-7-2-1-6(14-7)4-3-5(8(12)13)11-10-4/h1-3H,(H,10,11)(H,12,13)
• InChIKey: GYIXQBMJJZNZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylic acid; 3-(5-chlorothiophen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylic acid; 5-(5-chlorothiophen-2-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(5-Chloro-2-thienyl)-1H-pyrazole-5-carboxylic acid; 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylic acid; 5-(5-Chloro-thiophen-2-yl)-2H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03030192
• PubChem SID: 160980204
• PubChem CID: 3156992

CALCULATED PROPERTIES

• Acid pKa: 3.162645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12243031
• LogD (pH = 7.4): -1.0165277
• Log P: 2.4352782
• Molar Refractivity: 52.4979 cm^3
• Polarizability: 21.090351 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Partition Coefficient: 2.568
• Hydrophobicity(logP): 3.242

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%