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

• ChemBase ID: 230984
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1(n(nc(c1)c1sccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1c1ccccc1)c1cccs1
• InChI: InChI=1S/C14H10N2O2S/c17-14(18)12-9-11(13-7-4-8-19-13)15-16(12)10-5-2-1-3-6-10/h1-9H,(H,17,18)
• InChIKey: JLKPYSTVZVLINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-phenyl-5-(thiophen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 2-Phenyl-5-thiophen-2-yl-2H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 618382-77-7
• MDL Number: MFCD03956424
• PubChem SID: 164286894
• PubChem CID: 2769603

CALCULATED PROPERTIES

• Acid pKa: 3.4313402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3889602
• LogD (pH = 7.4): 0.052001063
• Log P: 3.446872
• Molar Refractivity: 73.2075 cm^3
• Polarizability: 29.354334 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.299

Product Information

• Purity: 95%