5-amino-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 107421
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: Nc1cc(=O)n([nH]1)c1ccccc1
• Canonical SMILES: Nc1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-6,11H,10H2
• InChIKey: PVKNQGWSRAGMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-amino-2-phenyl-1H-pyrazol-3-one
• Synonyms: 3-AMINO-1-PHENYL-5-PYRAZOLONE

Database IDs

• CAS Number: 4149-06-8
• PubChem SID: 162094560
• PubChem CID: 99683

CALCULATED PROPERTIES

• Acid pKa: 10.0695715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55343026
• LogD (pH = 7.4): 0.5727292
• Log P: 0.5736057
• Molar Refractivity: 69.2519 cm^3
• Polarizability: 18.350632 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203661

MP Biomedicals Rare Chemical collection