1-[(4-bromophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122240
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1n(ccc1N)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1ccc(n1)N
• InChI: InChI=1S/C10H10BrN3/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13-14/h1-6H,7H2,(H2,12,13)
• InChIKey: JWCILXLTATWVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-bromobenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216593
• PubChem CID: 4765196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6540053
• LogD (pH = 7.4): 2.6597888
• Log P: 2.6598632
• Molar Refractivity: 72.2107 cm^3
• Polarizability: 22.39851 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true