1-[3-(4-fluorophenoxy)propyl]-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 243316
• Molecular Formular: C13H16FN3O
• Molecular Mass: 249.2840432
• Monoisotopic Mass: 249.12774037
• SMILES: n1n(c(cc1N)C)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCn1nc(cc1C)N
• InChI: InChI=1S/C13H16FN3O/c1-10-9-13(15)16-17(10)7-2-8-18-12-5-3-11(14)4-6-12/h3-6,9H,2,7-8H2,1H3,(H2,15,16)
• InChIKey: SMFYONAEJHSGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]-5-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]-5-methylpyrazol-3-amine
• Synonyms: 1-[3-(4-fluorophenoxy)propyl]-5-methyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16810983
• PubChem SID: 164299226
• PubChem CID: 50999681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1943724
• LogD (pH = 7.4): 2.2126718
• Log P: 2.21291
• Molar Refractivity: 80.759 cm^3
• Polarizability: 25.423153 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%