(Z)-N'-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboximidamide

• ChemBase ID: 260413
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: c12n(ncc1/C(=N/O)/N)c(cc(n2)C)C
• Canonical SMILES: O/N=C(/c1cnn2c1nc(C)cc2C)\N
• InChI: InChI=1S/C9H11N5O/c1-5-3-6(2)14-9(12-5)7(4-11-14)8(10)13-15/h3-4,15H,1-2H3,(H2,10,13)
• InChIKey: SXKLPVNUIXJJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboximidamide
• Synonyms: N'-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboximidamide

Database IDs

• MDL Number: MFCD00122917
• PubChem SID: 164316323
• PubChem CID: 9584165

CALCULATED PROPERTIES

• Acid pKa: 9.556742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.098953545
• LogD (pH = 7.4): -0.10181482
• Log P: -0.09880914
• Molar Refractivity: 66.537 cm^3
• Polarizability: 20.344437 Å^3
• Polar Surface Area: 88.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%