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

• ChemBase ID: 9665
• Molecular Formular: C11H8ClF3N4O
• Molecular Mass: 304.6556296
• Monoisotopic Mass: 304.03387324
• SMILES: c1(c(n(nc1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClF3N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)
• InChIKey: XAUUHCLUKWEZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
• Synonyms: 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide; 2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid hydrazide; 2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid hydrazide 97%

Database IDs

• CAS Number: 175137-34-5
• MDL Number: MFCD00068154
• PubChem SID: 160972972
• PubChem CID: 2736647

CALCULATED PROPERTIES

• Acid pKa: 11.972719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0145586
• LogD (pH = 7.4): 2.0151057
• Log P: 2.0151231
• Molar Refractivity: 68.6382 cm^3
• Polarizability: 24.838083 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%