4-bromo-1-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 271622
• Molecular Formular: C11H12BrN3O
• Molecular Mass: 282.13648
• Monoisotopic Mass: 281.01637402
• SMILES: c1(n(ncc1Br)Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1N)Br
• InChI: InChI=1S/C11H12BrN3O/c1-16-9-4-2-8(3-5-9)7-15-11(13)10(12)6-14-15/h2-6H,7,13H2,1H3
• InChIKey: XXLLOFQTJQJIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-2-[(4-methoxyphenyl)methyl]pyrazol-3-amine
• Synonyms: 4-bromo-1-(4-methoxybenzyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16092960
• PubChem SID: 164327532
• PubChem CID: 50989257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9964188
• LogD (pH = 7.4): 1.9970177
• Log P: 1.9970254
• Molar Refractivity: 77.6137 cm^3
• Polarizability: 24.975557 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%