1-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 28329
• Molecular Formular: C11H16BrN5
• Molecular Mass: 298.18224
• Monoisotopic Mass: 297.05890754
• SMILES: n1(nc(c(c1C)Br)C)Cn1nc(c(c1C)N)C
• Canonical SMILES: Nc1c(C)nn(c1C)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C11H16BrN5/c1-6-10(12)8(3)16(14-6)5-17-9(4)11(13)7(2)15-17/h5,13H2,1-4H3
• InChIKey: ZHQFPYOFDZTGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)-3,5-dimethyl-1H-pyrazol-4-amine; 1-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 956441-24-0
• MDL Number: MFCD04971147
• PubChem SID: 160991636
• PubChem CID: 7017863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3413244
• LogD (pH = 7.4): 1.3424629
• Log P: 1.3424774
• Molar Refractivity: 94.5689 cm^3
• Polarizability: 26.358791 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false