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

• ChemBase ID: 276853
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: n1(nc(cc1N)c1occc1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C15H15N3O/c1-10-6-11(2)8-12(7-10)18-15(16)9-13(17-18)14-4-3-5-19-14/h3-9H,16H2,1-2H3
• InChIKey: GLQOGYVNMZAJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443389
• PubChem SID: 164332763
• PubChem CID: 16770114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.439498
• LogD (pH = 7.4): 3.4395933
• Log P: 3.4395945
• Molar Refractivity: 75.6109 cm^3
• Polarizability: 29.934486 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 4.038

Product Information

• Purity: 95%