1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 228779
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1(c(nn(c1)c1ccccc1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1cccs1)c1ccccc1
• InChI: InChI=1S/C14H10N2O2S/c17-14(18)11-9-16(10-5-2-1-3-6-10)15-13(11)12-7-4-8-19-12/h1-9H,(H,17,18)
• InChIKey: JNUDFCKYNBACDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-phenyl-3-(thiophen-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-Phenyl-3-thiophen-2-yl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD02705844
• PubChem SID: 164284689
• PubChem CID: 976497

CALCULATED PROPERTIES

• Acid pKa: 3.3478107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3885262
• LogD (pH = 7.4): 0.11111529
• Log P: 3.526871
• Molar Refractivity: 73.33 cm^3
• Polarizability: 29.355413 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.419

Product Information

• Purity: 95%