4-benzyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

• ChemBase ID: 42206
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1(c(=O)c(c([nH]1)C)Cc1ccccc1)C(=N)N
• Canonical SMILES: Cc1[nH]n(c(=O)c1Cc1ccccc1)C(=N)N
• InChI: InChI=1S/C12H14N4O/c1-8-10(7-9-5-3-2-4-6-9)11(17)16(15-8)12(13)14/h2-6,15H,7H2,1H3,(H3,13,14)
• InChIKey: UOTDIHSNHXJUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
• IUPAC Traditional name: 4-benzyl-3-methyl-5-oxo-2H-pyrazole-1-carboximidamide
• Synonyms: 4-Benzyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide; 4-Benzyl-2,5-dihydro-3-methyl-5-oxo-1H-pyrazole-1-carboximidamide

Database IDs

• MDL Number: MFCD05668820
• PubChem SID: 162046969
• PubChem CID: 3303585

CALCULATED PROPERTIES

• Acid pKa: 3.208282
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.058868162
• LogD (pH = 7.4): 1.0239561
• Log P: 0.5536875
• Molar Refractivity: 87.3505 cm^3
• Polarizability: 24.615274 Å^3
• Polar Surface Area: 82.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 217 °C; 216-217°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%