3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbohydrazide

• ChemBase ID: 7595
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: c1(c(noc1c1ccc(cc1)C(F)(F)F)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(C)noc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c1-6-9(11(19)17-16)10(20-18-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,16H2,1H3,(H,17,19)
• InChIKey: WNRIJLAWFHNRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbohydrazide
• IUPAC Traditional name: 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbohydrazide
• Synonyms: 3-Methyl-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylic acid hydrazide; 3-Methyl-5-[(4-trifluoromethyl)phenyl]isoxazole-4-carboxylic hydrazide

Database IDs

• CAS Number: 175276-90-1
• MDL Number: MFCD00102588
• PubChem SID: 160970902
• PubChem CID: 2775655

CALCULATED PROPERTIES

• Acid pKa: 13.391417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4678773
• LogD (pH = 7.4): 1.4683939
• Log P: 1.468401
• Molar Refractivity: 66.6414 cm^3
• Polarizability: 24.472212 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false