(Z)-N'-hydroxy-1-methyl-1H-pyrazole-4-carboximidamide

• ChemBase ID: 259816
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(cn(nc1)C)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cnn(c1)C)\N
• InChI: InChI=1S/C5H8N4O/c1-9-3-4(2-7-9)5(6)8-10/h2-3,10H,1H3,(H2,6,8)
• InChIKey: OVBRZUWUDOXRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-1-methyl-1H-pyrazole-4-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-1-methylpyrazole-4-carboximidamide
• Synonyms: N'-hydroxy-1-methyl-1H-pyrazole-4-carboximidamide

Database IDs

• MDL Number: MFCD11179482
• PubChem SID: 164315726
• PubChem CID: 43140217

CALCULATED PROPERTIES

• Acid pKa: 10.64345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6833007
• LogD (pH = 7.4): -0.681876
• Log P: -0.68160737
• Molar Refractivity: 47.9836 cm^3
• Polarizability: 13.346467 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.861

Product Information

• Purity: 95%