4-bromo-3,5-dimethyl-1H-pyrazole-1-carboximidamide; nitric acid

• ChemBase ID: 124134
• Molecular Formular: C6H10BrN5O3
• Molecular Mass: 280.0793
• Monoisotopic Mass: 278.99670121
• SMILES: n1(nc(c(c1C)Br)C)C(=N)N.[N+](=O)([O-])O
• Canonical SMILES: Cc1nn(c(c1Br)C)C(=N)N.[O-][N+](=O)O
• InChI: InChI=1S/C6H9BrN4.HNO3/c1-3-5(7)4(2)11(10-3)6(8)9;2-1(3)4/h1-2H3,(H3,8,9);(H,2,3,4)
• InChIKey: WNVSDAGDVVWNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1H-pyrazole-1-carboximidamide; nitric acid
• IUPAC Traditional name: 4-bromo-3,5-dimethylpyrazole-1-carboximidamide; acid, nitric
• Synonyms: 4-bromo-3,5-dimethyl-1H-pyrazole-1-carboximidamide nitrate

Database IDs

• PubChem SID: 162218487
• PubChem CID: 51051951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9185994
• LogD (pH = 7.4): -1.5978398
• Log P: 0.49073902
• Molar Refractivity: 68.2654 cm^3
• Polarizability: 17.330364 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3