1-benzyl-4-bromo-1H-pyrazol-3-amine

• ChemBase ID: 24916
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: c1(c(nn(c1)Cc1ccccc1)N)Br
• Canonical SMILES: Brc1cn(nc1N)Cc1ccccc1
• InChI: InChI=1S/C10H10BrN3/c11-9-7-14(13-10(9)12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13)
• InChIKey: MBQHMPHNPQNNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-bromo-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-benzyl-4-bromopyrazol-3-amine
• Synonyms: 1-Benzyl-4-bromo-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD09971826
• PubChem SID: 160988223
• PubChem CID: 25219384

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.002365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6585054
• LogD (pH = 7.4): 2.659846
• Log P: 2.6598632
• Molar Refractivity: 72.2107 cm^3
• Polarizability: 22.412325 Å^3
• Polar Surface Area: 43.84 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false