5-(3-fluorophenoxy)-1,3-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 268503
• Molecular Formular: C11H12FN3O
• Molecular Mass: 221.2308832
• Monoisotopic Mass: 221.09644024
• SMILES: c1(c(c(nn1C)C)N)Oc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Oc1n(C)nc(c1N)C
• InChI: InChI=1S/C11H12FN3O/c1-7-10(13)11(15(2)14-7)16-9-5-3-4-8(12)6-9/h3-6H,13H2,1-2H3
• InChIKey: BYHDELKKHIZWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxy)-1,3-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-amine
• Synonyms: 5-(3-fluorophenoxy)-1,3-dimethyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12136933
• PubChem SID: 164324413
• PubChem CID: 43554411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4355508
• LogD (pH = 7.4): 1.4358267
• Log P: 1.4358302
• Molar Refractivity: 69.9638 cm^3
• Polarizability: 21.823576 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.112

Product Information

• Purity: 95%