3-methyl-5-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 41199
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1([nH]nc(c1)C)c1sccc1
• Canonical SMILES: Cc1n[nH]c(c1)c1cccs1
• InChI: InChI=1S/C8H8N2S/c1-6-5-7(10-9-6)8-3-2-4-11-8/h2-5H,1H3,(H,9,10)
• InChIKey: SVPUABRSNLEURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-(thiophen-2-yl)-1H-pyrazole
• Synonyms: 3-Methyl-5-(2-thienyl)-1H-pyrazole

Database IDs

• CAS Number: 31618-80-1
• MDL Number: MFCD00514532
• PubChem SID: 162045962
• PubChem CID: 737750

CALCULATED PROPERTIES

• Acid pKa: 13.689839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7525784
• LogD (pH = 7.4): 1.7531668
• Log P: 1.7531745
• Molar Refractivity: 46.2405 cm^3
• Polarizability: 18.503565 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141 °C; 140-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%