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

• ChemBase ID: 122351
• Molecular Formular: C10H9BrClN3
• Molecular Mass: 286.55556
• Monoisotopic Mass: 284.96683698
• SMILES: c1(c(nn(c1)Cc1ccc(Br)cc1)N)Cl
• Canonical SMILES: Brc1ccc(cc1)Cn1cc(c(n1)N)Cl
• InChI: InChI=1S/C10H9BrClN3/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2,(H2,13,14)
• InChIKey: QZWODEPNWNACLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216704
• PubChem CID: 7176057

CALCULATED PROPERTIES

• Acid pKa: 18.36014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2629244
• LogD (pH = 7.4): 3.2638955
• Log P: 3.263908
• Molar Refractivity: 77.0155 cm^3
• Polarizability: 24.39958 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true