3-(furan-2-yl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 277319
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n1(nc(cc1N)c1occc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C14H13N3O/c1-10-4-6-11(7-5-10)17-14(15)9-12(16-17)13-3-2-8-18-13/h2-9H,15H2,1H3
• InChIKey: OYQMMLMYRCOEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(furan-2-yl)-2-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 3-(2-furyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08442297
• PubChem SID: 164333229
• PubChem CID: 16769139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9260767
• LogD (pH = 7.4): 2.9261718
• Log P: 2.9261732
• Molar Refractivity: 70.5697 cm^3
• Polarizability: 28.166931 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.539

Product Information

• Purity: 95%