(E)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 265395
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1(nc(cc1C)C)Cc1cc(/C(=N\O)/N)ccc1
• Canonical SMILES: O/N=C(\c1cccc(c1)Cn1nc(cc1C)C)/N
• InChI: InChI=1S/C13H16N4O/c1-9-6-10(2)17(15-9)8-11-4-3-5-12(7-11)13(14)16-18/h3-7,18H,8H2,1-2H3,(H2,14,16)
• InChIKey: NGBOLHCXGNMUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09944130
• PubChem SID: 164321305
• PubChem CID: 28204703

CALCULATED PROPERTIES

• Acid pKa: 9.595087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2552917
• LogD (pH = 7.4): 1.3688447
• Log P: 1.3737972
• Molar Refractivity: 82.3374 cm^3
• Polarizability: 26.3942 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%