N'-hydroxy-2-(1H-pyrazol-1-yl)ethanimidamide

• ChemBase ID: 274507
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1(nccc1)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cn1cccn1)\N
• InChI: InChI=1S/C5H8N4O/c6-5(8-10)4-9-3-1-2-7-9/h1-3,10H,4H2,(H2,6,8)
• InChIKey: GVPSVVIOXVELTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(1H-pyrazol-1-yl)ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(pyrazol-1-yl)ethanimidamide
• Synonyms: N'-hydroxy-2-(1H-pyrazol-1-yl)ethanimidamide

Database IDs

• MDL Number: MFCD09931089
• PubChem SID: 164330417
• PubChem CID: 24692727

CALCULATED PROPERTIES

• Acid pKa: 9.665322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8651573
• LogD (pH = 7.4): -0.8636357
• Log P: -0.861207
• Molar Refractivity: 46.812 cm^3
• Polarizability: 13.4314 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): -0.424

Product Information

• Purity: 95%