3-(5-bromofuran-2-yl)-1-(3,5-dimethylphenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 278826
• Molecular Formular: C15H15BrClN3O
• Molecular Mass: 368.6561
• Monoisotopic Mass: 367.0087018
• SMILES: n1(nc(cc1N)c1oc(cc1)Br)c1cc(cc(c1)C)C.Cl
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1N)c1ccc(o1)Br.Cl
• InChI: InChI=1S/C15H14BrN3O.ClH/c1-9-5-10(2)7-11(6-9)19-15(17)8-12(18-19)13-3-4-14(16)20-13;/h3-8H,17H2,1-2H3;1H
• InChIKey: VKKKWOYSTXFERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromofuran-2-yl)-1-(3,5-dimethylphenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(5-bromofuran-2-yl)-2-(3,5-dimethylphenyl)pyrazol-3-amine hydrochloride
• Synonyms: 3-(5-bromo-2-furyl)-1-(3,5-dimethylphenyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD20441524
• PubChem SID: 164334736
• PubChem CID: 53537429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.908614
• LogD (pH = 7.4): 3.9087014
• Log P: 3.9087026
• Molar Refractivity: 83.0157 cm^3
• Polarizability: 32.644394 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 4.901

Product Information

• Purity: 95%