4-bromo-3-methyl-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 236857
• Molecular Formular: C8H8BrN5
• Molecular Mass: 254.08662
• Monoisotopic Mass: 252.99630728
• SMILES: n1(c(c(c(n1)C)Br)N)c1ncccn1
• Canonical SMILES: Cc1nn(c(c1Br)N)c1ncccn1
• InChI: InChI=1S/C8H8BrN5/c1-5-6(9)7(10)14(13-5)8-11-3-2-4-12-8/h2-4H,10H2,1H3
• InChIKey: HPXSJLKXKPKJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-5-methyl-2-(pyrimidin-2-yl)pyrazol-3-amine
• Synonyms: 4-bromo-3-methyl-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16092775
• PubChem SID: 164292767
• PubChem CID: 61735162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9736533
• LogD (pH = 7.4): 0.97481304
• Log P: 0.9748278
• Molar Refractivity: 57.198 cm^3
• Polarizability: 20.805748 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%