3-amino-4-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 124325
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N1=C(C(C(=O)N1)c1ccccc1)N
• Canonical SMILES: O=C1NN=C(C1c1ccccc1)N
• InChI: InChI=1S/C9H9N3O/c10-8-7(9(13)12-11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11)(H,12,13)
• InChIKey: XXNNDXMUSRJAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16090153
• PubChem SID: 162218678
• PubChem CID: 49652013

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.24146044
• Log P: 0.2424549
• Molar Refractivity: 47.8809 cm^3
• Polarizability: 18.19864 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.9904585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24199852

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%