1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

• ChemBase ID: 94696
• Molecular Formular: C11H9F3N4O
• Molecular Mass: 270.2105696
• Monoisotopic Mass: 270.07284559
• SMILES: n1cc(c(n1c1ccccc1)C(F)(F)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)9-8(10(19)17-15)6-16-18(9)7-4-2-1-3-5-7/h1-6H,15H2,(H,17,19)
• InChIKey: HHPIIZJILLCOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbohydrazide
• Synonyms: 1-Phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid hydrazide 97%; 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

Database IDs

• CAS Number: 175137-32-3
• MDL Number: MFCD00068152
• PubChem SID: 162081350
• PubChem CID: 2776448

CALCULATED PROPERTIES

• Acid pKa: 11.972722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4105139
• LogD (pH = 7.4): 1.4110609
• Log P: 1.4110786
• Molar Refractivity: 63.8334 cm^3
• Polarizability: 22.864594 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%