5-(5-bromo-2-chlorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 268108
• Molecular Formular: C9H7BrClN3
• Molecular Mass: 272.52898
• Monoisotopic Mass: 270.95118692
• SMILES: c1(cc(n[nH]1)N)c1c(ccc(c1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)c1[nH]nc(c1)N)Cl
• InChI: InChI=1S/C9H7BrClN3/c10-5-1-2-7(11)6(3-5)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: MREGNSGKSAMRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-2-chlorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(5-bromo-2-chlorophenyl)-1H-pyrazol-3-amine
• Synonyms: 5-(5-bromo-2-chlorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12168578
• PubChem SID: 164324018
• PubChem CID: 43379013

CALCULATED PROPERTIES

• Acid pKa: 14.9746895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9772305
• LogD (pH = 7.4): 2.9829123
• Log P: 2.9829853
• Molar Refractivity: 62.2006 cm^3
• Polarizability: 23.865847 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.333

Product Information

• Purity: 95%