1-(2-bromophenyl)-1H-pyrazol-4-amine

• ChemBase ID: 243361
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1(ncc(c1)N)c1c(Br)cccc1
• Canonical SMILES: Nc1cnn(c1)c1ccccc1Br
• InChI: InChI=1S/C9H8BrN3/c10-8-3-1-2-4-9(8)13-6-7(11)5-12-13/h1-6H,11H2
• InChIKey: OGYVEUYKTGXLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2-bromophenyl)pyrazol-4-amine
• Synonyms: 1-(2-bromophenyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12134515
• PubChem SID: 164299271
• PubChem CID: 43542923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9988744
• LogD (pH = 7.4): 1.9988908
• Log P: 1.998891
• Molar Refractivity: 56.7429 cm^3
• Polarizability: 21.298666 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%