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

• ChemBase ID: 277399
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n1n(c(cc1c1occc1)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C14H13N3O/c1-10-4-2-5-11(8-10)17-14(15)9-12(16-17)13-6-3-7-18-13/h2-9H,15H2,1H3
• InChIKey: GZCSCZTZGDDDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444932
• PubChem SID: 164333309
• PubChem CID: 16228365

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: 28.16858 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.395

Product Information

• Purity: 95%