4-fluoro-3-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 54384
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1F)N
• InChI: InChI=1S/C10H10FN3/c1-6-2-4-7(5-3-6)9-8(11)10(12)14-13-9/h2-5H,1H3,(H3,12,13,14)
• InChIKey: ISSAHIMPNLZKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-fluoro-5-(4-methylphenyl)-2H-pyrazol-3-amine
• Synonyms: 4-Fluoro-3-(4-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD18426516
• PubChem SID: 162059147
• PubChem CID: 53396388

CALCULATED PROPERTIES

• Acid pKa: 13.358016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2267072
• LogD (pH = 7.4): 2.2269897
• Log P: 2.2269938
• Molar Refractivity: 53.7209 cm^3
• Polarizability: 20.63244 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%