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

• ChemBase ID: 40856
• Molecular Formular: C9H15N5O2
• Molecular Mass: 225.2477
• Monoisotopic Mass: 225.12257475
• SMILES: c1(c(n(nc1)C)N)C(=O)N/N=C(/OCC)\C
• Canonical SMILES: CCO/C(=N/NC(=O)c1cnn(c1N)C)/C
• InChI: InChI=1S/C9H15N5O2/c1-4-16-6(2)12-13-9(15)7-5-11-14(3)8(7)10/h5H,4,10H2,1-3H3,(H,13,15)/b12-6+
• InChIKey: LKBDLUGBWAFBBL-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114936-20-8
• MDL Number: MFCD05021852
• PubChem SID: 162045619
• PubChem CID: 9581598

CALCULATED PROPERTIES

• Acid pKa: 9.648643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13849723
• LogD (pH = 7.4): -0.14026734
• Log P: -0.13809867
• Molar Refractivity: 70.8809 cm^3
• Polarizability: 21.7537 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%