1-phenyl-1H-pyrazole-4-carbohydrazide

• ChemBase ID: 274177
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H10N4O/c11-13-10(15)8-6-12-14(7-8)9-4-2-1-3-5-9/h1-7H,11H2,(H,13,15)
• InChIKey: HUHMJJXREIPQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 1-phenylpyrazole-4-carbohydrazide
• Synonyms: 1-phenyl-1H-pyrazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD09959895
• PubChem SID: 164330087
• PubChem CID: 28742734

CALCULATED PROPERTIES

• Acid pKa: 12.758362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61255187
• LogD (pH = 7.4): 0.61321867
• Log P: 0.6132289
• Molar Refractivity: 57.9822 cm^3
• Polarizability: 21.666388 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.656

Product Information

• Purity: 95%