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

• ChemBase ID: 246316
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c(cc(=O)[nH]1)N)c1ccccc1
• Canonical SMILES: O=c1[nH]n(c(c1)N)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c10-8-6-9(13)11-12(8)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13)
• InChIKey: ZRFVUVLAEDLCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02855449
• PubChem SID: 164302226
• PubChem CID: 320007

CALCULATED PROPERTIES

• Acid pKa: 8.654327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8434926
• LogD (pH = 7.4): 0.890417
• Log P: 0.91389006
• Molar Refractivity: 69.2519 cm^3
• Polarizability: 18.361334 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%