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

• ChemBase ID: 239753
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O2S/c18-15(19)12-10-17(9-11-5-2-1-3-6-11)16-14(12)13-7-4-8-20-13/h1-8,10H,9H2,(H,18,19)
• InChIKey: HOTNBEKRJVASRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655222
• PubChem SID: 164295663
• PubChem CID: 4868380

CALCULATED PROPERTIES

• Acid pKa: 3.3561854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.461973
• LogD (pH = 7.4): 0.17931822
• Log P: 3.5933857
• Molar Refractivity: 88.4843 cm^3
• Polarizability: 30.440449 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%