5-bromo-1H-pyrazol-3-amine

• ChemBase ID: 65768
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: [nH]1nc(cc1Br)N
• Canonical SMILES: Nc1n[nH]c(c1)Br
• InChI: InChI=1S/C3H4BrN3/c4-2-1-3(5)7-6-2/h1H,(H3,5,6,7)
• InChIKey: VGBYIGUWAWHQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrazol-3-amine; 3-bromo-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-bromo-1H-pyrazol-3-amine; 5-bromo-2H-pyrazol-3-amine
• Synonyms: 3-Bromo-1H-pyrazol-5-amine

Database IDs

• CAS Number: 950739-21-6; 1203705-55-8
• MDL Number: MFCD18801156
• PubChem SID: 162031507
• PubChem CID: 46179974

CALCULATED PROPERTIES

• Acid pKa: 13.385041
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.51188797
• LogD (pH = 7.4): 0.5120668
• Log P: 0.5120695
• Molar Refractivity: 32.1641 cm^3
• Polarizability: 11.388151 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%