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

• ChemBase ID: 42509
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: n1c(cc([nH]1)C)c1cscc1
• Canonical SMILES: Cc1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C8H8N2S/c1-6-4-8(10-9-6)7-2-3-11-5-7/h2-5H,1H3,(H,9,10)
• InChIKey: CCQFACBCHAPXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659599
• PubChem SID: 162047272
• PubChem CID: 2764467

CALCULATED PROPERTIES

• Acid pKa: 14.782787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2901764
• LogD (pH = 7.4): 2.2905045
• Log P: 2.2905087
• Molar Refractivity: 46.7651 cm^3
• Polarizability: 18.509394 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150 °C; 149-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%