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

• ChemBase ID: 122232
• Molecular Formular: C10H9BrClN3
• Molecular Mass: 286.55556
• Monoisotopic Mass: 284.96683698
• SMILES: c1(c(nn(c1)Cc1ccc(Cl)cc1)N)Br
• Canonical SMILES: Clc1ccc(cc1)Cn1cc(c(n1)N)Br
• InChI: InChI=1S/C10H9BrClN3/c11-9-6-15(14-10(9)13)5-7-1-3-8(12)4-2-7/h1-4,6H,5H2,(H2,13,14)
• InChIKey: XDJFJAGFPMISFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 4-bromo-1-(4-chlorobenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216585
• PubChem CID: 7009667

CALCULATED PROPERTIES

• Acid pKa: 19.002365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.26255
• LogD (pH = 7.4): 3.2638907
• Log P: 3.263908
• Molar Refractivity: 77.0155 cm^3
• Polarizability: 24.36731 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true