3-(furan-3-yl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 266216
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1n(c(cc1c1cocc1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)c1cocc1
• InChI: InChI=1S/C13H11N3O/c14-13-8-12(10-6-7-17-9-10)15-16(13)11-4-2-1-3-5-11/h1-9H,14H2
• InChIKey: PZGJQUITYVFWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209757
• PubChem SID: 164322126
• PubChem CID: 43158974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.492131
• LogD (pH = 7.4): 2.4927428
• Log P: 2.4927506
• Molar Refractivity: 65.651 cm^3
• Polarizability: 26.395824 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.686

Product Information

• Purity: 95%