1-(3-fluorophenyl)-1H-pyrazol-4-amine

• ChemBase ID: 813854
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: n1(ncc(c1)N)c1cc(ccc1)F
• Canonical SMILES: Nc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C9H8FN3/c10-7-2-1-3-9(4-7)13-6-8(11)5-12-13/h1-6H,11H2
• InChIKey: FCYNDNQLAMSCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)pyrazol-4-amine
• Synonyms: 1-(3-fluorophenyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 1196145-25-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3728234
• LogD (pH = 7.4): 1.37284
• Log P: 1.3728403
• Molar Refractivity: 49.3365 cm^3
• Polarizability: 18.199917 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%