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

• ChemBase ID: 55104
• Molecular Formular: C10H9BrCl3N3
• Molecular Mass: 357.46156
• Monoisotopic Mass: 354.90454234
• SMILES: n1(cc(c(n1)N)Br)Cc1ccc(cc1Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1cc(c(n1)N)Br.Cl
• InChI: InChI=1S/C10H8BrCl2N3.ClH/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);1H
• InChIKey: CFAYKINCJQFJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442225
• PubChem SID: 162059867
• PubChem CID: 56604165

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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false