2-(5-methyl-1H-pyrazol-3-yl)-1,3-thiazole

• ChemBase ID: 41788
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1(n[nH]c(c1)C)c1nccs1
• Canonical SMILES: Cc1[nH]nc(c1)c1nccs1
• InChI: InChI=1S/C7H7N3S/c1-5-4-6(10-9-5)7-8-2-3-11-7/h2-4H,1H3,(H,9,10)
• InChIKey: FVYFZVGBLSPSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-3-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(5-methyl-1H-pyrazol-3-yl)-1,3-thiazole
• Synonyms: 2-(5-Methyl-1H-pyrazol-3-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD08056642
• PubChem SID: 162046551
• PubChem CID: 18526017

CALCULATED PROPERTIES

• Acid pKa: 13.798664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5463417
• LogD (pH = 7.4): 1.5464035
• Log P: 1.5464045
• Molar Refractivity: 54.8331 cm^3
• Polarizability: 16.975006 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%