4-bromo-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 122220
• Molecular Formular: C10H8BrCl2N3
• Molecular Mass: 321.00062
• Monoisotopic Mass: 318.92786463
• SMILES: c1(c(nn(c1)Cc1c(cc(cc1)Cl)Cl)N)Br
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1cc(c(n1)N)Br
• InChI: InChI=1S/C10H8BrCl2N3/c11-8-5-16(15-10(8)14)4-6-1-2-7(12)3-9(6)13/h1-3,5H,4H2,(H2,14,15)
• InChIKey: OATKBYPVLQFGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-amine
• Synonyms: 4-bromo-1-(2,4-dichlorobenzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216573
• PubChem CID: 7019299

CALCULATED PROPERTIES

• Acid pKa: 19.00216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8665967
• LogD (pH = 7.4): 3.8679354
• Log P: 3.8679526
• Molar Refractivity: 81.8203 cm^3
• Polarizability: 26.345177 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true