2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide

• ChemBase ID: 40575
• Molecular Formular: C9H8F3N5OS
• Molecular Mass: 291.2529296
• Monoisotopic Mass: 291.04016556
• SMILES: N(N)C(=O)c1nc(n2nc(cc2C(F)(F)F)C)sc1
• Canonical SMILES: NNC(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H8F3N5OS/c1-4-2-6(9(10,11)12)17(16-4)8-14-5(3-19-8)7(18)15-13/h2-3H,13H2,1H3,(H,15,18)
• InChIKey: GZHTVWFTWSVNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
• IUPAC Traditional name: 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
• Synonyms: 2-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD03305519
• PubChem SID: 162045338
• PubChem CID: 1497062

CALCULATED PROPERTIES

• Acid pKa: 14.271538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2707577
• LogD (pH = 7.4): 1.2713344
• Log P: 1.2713418
• Molar Refractivity: 62.7346 cm^3
• Polarizability: 22.12484 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%