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

• ChemBase ID: 54723
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1F)N
• InChI: InChI=1S/C10H10FN3O/c1-15-7-4-2-6(3-5-7)9-8(11)10(12)14-13-9/h2-5H,1H3,(H3,12,13,14)
• InChIKey: CJFJUAPAICPYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-fluoro-5-(4-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 4-Fluoro-3-(4-methoxyphenyl)-1H-pyrazol-5-amine; 4-Fluoro-3-(4-methoxyphenyl)-1H-pyrazol-5-amine; 4-(5-Amino-4-fluoro-1H-pyrazol-3-yl)anisole; 5-Amino-4-fluoro-3-(4-methoxyphenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD18803529
• PubChem SID: 162059486
• PubChem CID: 46910460

CALCULATED PROPERTIES

• Acid pKa: 13.377468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5556
• LogD (pH = 7.4): 1.555897
• Log P: 1.5559012
• Molar Refractivity: 55.1429 cm^3
• Polarizability: 21.39455 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%