5-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 11393
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1(c(cn[nH]1)C=O)c1sccc1
• Canonical SMILES: O=Cc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C8H6N2OS/c11-5-6-4-9-10-8(6)7-2-1-3-12-7/h1-5H,(H,9,10)
• InChIKey: DDQIKYLVCQKLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde; 3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(thiophen-2-yl)-2H-pyrazole-4-carbaldehyde; 3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-Thiophen-2-yl-1H-pyrazole-4-carbaldehyde; 3-(Thiophen-2-yl)-1H-pyrazole-4-carbaldehyde; 3-(2-thienyl)-1H-pyrazole-4-carbaldehyde; 3-(2-thienyl)-1H-pyrazole-4-carboxaldehyde; 3-thien-2-yl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 26033-27-2
• MDL Number: MFCD02677688; MFCD05181556
• PubChem SID: 160974700
• PubChem CID: 737231

CALCULATED PROPERTIES

• Acid pKa: 9.060522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8000287
• LogD (pH = 7.4): 1.7908385
• Log P: 1.8001559
• Molar Refractivity: 47.9835 cm^3
• Polarizability: 18.654062 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%