4-(4-fluorophenyl)-1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 285924
• Molecular Formular: C15H13FN4
• Molecular Mass: 268.2889232
• Monoisotopic Mass: 268.11242466
• SMILES: c1(c(nn(c1N)C)c1ncccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(N)n(nc1c1ccccn1)C
• InChI: InChI=1S/C15H13FN4/c1-20-15(17)13(10-5-7-11(16)8-6-10)14(19-20)12-4-2-3-9-18-12/h2-9H,17H2,1H3
• InChIKey: OFBWPFAVHCZKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-methyl-5-(pyridin-2-yl)pyrazol-3-amine
• Synonyms: 4-(4-fluorophenyl)-1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11558508
• PubChem SID: 180671455
• PubChem CID: 33783485

CALCULATED PROPERTIES

• Log P: 2.6526518
• Molar Refractivity: 86.503 cm^3
• Polarizability: 30.710604 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.652366
• LogD (pH = 7.4): 2.6526482

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%