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

• ChemBase ID: 277073
• Molecular Formular: C13H9F2N3O
• Molecular Mass: 261.2268664
• Monoisotopic Mass: 261.07136836
• SMILES: n1(nc(cc1N)c1occc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C13H9F2N3O/c14-8-3-4-11(9(15)6-8)18-13(16)7-10(17-18)12-2-1-5-19-12/h1-7H,16H2
• InChIKey: YOCDVDAIBKORIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442972
• PubChem SID: 164332983
• PubChem CID: 16769747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.698065
• LogD (pH = 7.4): 2.6981544
• Log P: 2.6981556
• Molar Refractivity: 65.9613 cm^3
• Polarizability: 25.704836 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%