(E)-N-[(1Z)-{[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl](benzyloxy)carboximidic acid

• ChemBase ID: 287380
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c1ccc(cc1)COC(=O)/N=C(/N=C(\O)/OCc1ccccc1)\n1cccn1
• Canonical SMILES: O/C(=N\C(=N\C(=O)OCc1ccccc1)\n1cccn1)/OCc1ccccc1
• InChI: InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26)
• InChIKey: NRBUVVTTYMTSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(1Z)-{[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl](benzyloxy)carboximidic acid
• IUPAC Traditional name: (E)-N-[(1Z)-{[(benzyloxy)carbonyl]imino}(pyrazol-1-yl)methyl]benzyloxycarboximidic acid
• Synonyms: N,N'-Bis-Z-1-Guanylpyrazole

Database IDs

• CAS Number: 152120-55-3
• MDL Number: MFCD02683516
• PubChem SID: 180672911
• PubChem CID: 6371643

CALCULATED PROPERTIES

• Acid pKa: 3.3340955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7910714
• LogD (pH = 7.4): 0.5272686
• Log P: 3.9472642
• Molar Refractivity: 112.5592 cm^3
• Polarizability: 38.894043 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%