1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 237863
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1(nc(c(c1C)N)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(c(c1C)N)C
• InChI: InChI=1S/C11H12FN3/c1-7-11(13)8(2)15(14-7)10-6-4-3-5-9(10)12/h3-6H,13H2,1-2H3
• InChIKey: BCCPNLJBTZZTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD11916117
• PubChem SID: 164293773
• PubChem CID: 39240893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7033486
• LogD (pH = 7.4): 1.7037665
• Log P: 1.7037718
• Molar Refractivity: 59.0777 cm^3
• Polarizability: 21.724823 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%