5-amino-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 275462
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: n1(c(cc(=O)[nH]1)N)c1ccc(cc1)F
• Canonical SMILES: Nc1cc(=O)[nH]n1c1ccc(cc1)F
• InChI: InChI=1S/C9H8FN3O/c10-6-1-3-7(4-2-6)13-8(11)5-9(14)12-13/h1-5H,11H2,(H,12,14)
• InChIKey: KRSFBYCHYMVLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-amino-1-(4-fluorophenyl)-2H-pyrazol-3-one
• Synonyms: 5-amino-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD14607820
• PubChem SID: 164331372
• PubChem CID: 53302127

CALCULATED PROPERTIES

• Acid pKa: 7.6631527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.030187
• LogD (pH = 7.4): 0.8902801
• Log P: 1.056592
• Molar Refractivity: 69.4683 cm^3
• Polarizability: 18.090412 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%