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

• ChemBase ID: 41787
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: c1(c2nccs2)n[nH]cc1
• Canonical SMILES: c1[nH]nc(c1)c1nccs1
• InChI: InChI=1S/C6H5N3S/c1-2-8-9-5(1)6-7-3-4-10-6/h1-4H,(H,8,9)
• InChIKey: UZOGLHNKDHOSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166196-73-2
• MDL Number: MFCD00105072
• PubChem SID: 162046550
• PubChem CID: 3363559

CALCULATED PROPERTIES

• Acid pKa: 13.705432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3467907
• LogD (pH = 7.4): 1.3468423
• Log P: 1.3468431
• Molar Refractivity: 49.6834 cm^3
• Polarizability: 15.216657 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%