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

• ChemBase ID: 242506
• Molecular Formular: C10H9F2N3
• Molecular Mass: 209.1953664
• Monoisotopic Mass: 209.07645374
• SMILES: n1(nc(cc1C)N)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(cc1C)N
• InChI: InChI=1S/C10H9F2N3/c1-6-4-10(13)14-15(6)9-3-2-7(11)5-8(9)12/h2-5H,1H3,(H2,13,14)
• InChIKey: RCRPMJMEOADQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14286964
• PubChem SID: 164298416
• PubChem CID: 42692484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3026707
• LogD (pH = 7.4): 2.3094738
• Log P: 2.309561
• Molar Refractivity: 55.0161 cm^3
• Polarizability: 19.682693 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%