(E)-(ethyl N-[(E)-5-amino-1-phenyl-1H-pyrazole-4-carbonyl]ethenecarbohydrazonate)

• ChemBase ID: 40554
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(c(cnn1c1ccccc1)C(=O)N/N=C(/OCC)\C)N
• Canonical SMILES: CCO/C(=N/NC(=O)c1cnn(c1N)c1ccccc1)/C
• InChI: InChI=1S/C14H17N5O2/c1-3-21-10(2)17-18-14(20)12-9-16-19(13(12)15)11-7-5-4-6-8-11/h4-9H,3,15H2,1-2H3,(H,18,20)/b17-10+
• InChIKey: LCGQSAQHSIXDBZ-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl N-[(E)-5-amino-1-phenyl-1H-pyrazole-4-carbonyl]ethenecarbohydrazonate)
• IUPAC Traditional name: (E)-(ethyl N-[(E)-5-amino-1-phenylpyrazole-4-carbonyl]ethenecarbohydrazonate)
• Synonyms: ethyl N-[(5-amino-1-phenyl-1H-pyrazol-4-yl)carbonyl]ethanehydrazonoate; Ethyl N-[(5-amino-1-phenyl-1H-pyrazol-4-yl)-carbonyl]ethanehydrazonoate

Database IDs

• CAS Number: 99347-10-1
• MDL Number: MFCD03001206
• PubChem SID: 162045317
• PubChem CID: 9581593

CALCULATED PROPERTIES

• Acid pKa: 9.566246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5196767
• LogD (pH = 7.4): 1.5172437
• Log P: 1.5198598
• Molar Refractivity: 80.3392 cm^3
• Polarizability: 30.172749 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%