4-bromo-1H-pyrazol-1-amine

• ChemBase ID: 242268
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1(cc(cn1)Br)N
• Canonical SMILES: Nn1cc(cn1)Br
• InChI: InChI=1S/C3H4BrN3/c4-3-1-6-7(5)2-3/h1-2H,5H2
• InChIKey: CUULXGYOJOXCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazol-1-amine
• IUPAC Traditional name: 4-bromopyrazol-1-amine
• Synonyms: 4-bromo-1H-pyrazol-1-amine

Database IDs

• MDL Number: MFCD16620056
• PubChem SID: 164298178
• PubChem CID: 14245080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08053947
• LogD (pH = 7.4): 0.08058287
• Log P: 0.08058342
• Molar Refractivity: 42.1716 cm^3
• Polarizability: 11.337696 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%