tert-butyl N-[(1E)-amino(1H-pyrazol-1-yl)methylidene]carbamate

• ChemBase ID: 287379
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: N/C(=N\C(=O)OC(C)(C)C)/n1nccc1
• Canonical SMILES: O=C(OC(C)(C)C)/N=C(/n1cccn1)\N
• InChI: InChI=1S/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14)
• InChIKey: IGSFMHYSWZUENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1E)-amino(1H-pyrazol-1-yl)methylidene]carbamate
• IUPAC Traditional name: tert-butyl N-[(1E)-amino(pyrazol-1-yl)methylidene]carbamate
• Synonyms: N-Boc-1-Guanylpyrazole

Database IDs

• CAS Number: 152120-61-1
• MDL Number: MFCD00216663
• PubChem SID: 180672910
• PubChem CID: 9605068

CALCULATED PROPERTIES

• Acid pKa: 19.729311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6007795
• LogD (pH = 7.4): 0.6008103
• Log P: 0.60081065
• Molar Refractivity: 65.2816 cm^3
• Polarizability: 20.866322 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%