3-(3-bromophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 43046
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1c(n[nH]c1N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H8BrN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: NQFSHBKZGKSELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1H-pyrazol-5-amine; 5-(3-bromophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(3-bromophenyl)-2H-pyrazol-3-amine; 5-(3-bromophenyl)-1H-pyrazol-3-amine
• Synonyms: 3-(3-Bromophenyl)-1H-pyrazol-5-amine; 1-(5-Amino-1H-pyrazol-3-yl)-3-bromobenzene; 5-Amino-3-(3-bromophenyl)-1H-pyrazole; 3-(3-Bromophenyl)-1H-pyrazol-5-amine; 5-(3-BROMO-PHENYL)-2H-PYRAZOL-3-YLAMINE; 5-(3-bromophenyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 149246-81-1
• MDL Number: MFCD06738756
• PubChem SID: 162047809
• PubChem CID: 16043668

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3708684
• LogD (pH = 7.4): 2.3788378
• Log P: 2.3789406
• Molar Refractivity: 57.3958 cm^3
• Polarizability: 21.91328 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.168391
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%