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

• ChemBase ID: 5255
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1c(c2sc(nc2)c2ccccc2)n[nH]c1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)c1n[nH]cc1
• InChI: InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
• InChIKey: NRAHRUHGPGBWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
• IUPAC Traditional name: 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
• Synonyms: PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE; 2-Phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00974300
• PubChem SID: 99444085; 160968684
• PubChem CID: 2763788

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9906764
• LogD (pH = 7.4): 2.9907732
• Log P: 2.9907746
• Molar Refractivity: 74.6037 cm^3
• Polarizability: 26.185402 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -3.64
• Solubility (Water): 5.22e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 240 - 243 °C; 240-243°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

DrugBank - DB07614

Drug information: experimental