1-(3-aminophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 261283
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: N1(C(=O)CC(=N1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1N=C(CC1=O)C
• InChI: InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3
• InChIKey: LCYJOUXSUHOSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90-32-4
• MDL Number: MFCD00043813
• PubChem SID: 164317193
• PubChem CID: 66657

CALCULATED PROPERTIES

• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.444437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.693479
• LogD (pH = 7.4): 0.69771993
• Log P: 0.69777465
• Molar Refractivity: 54.1929 cm^3
• Polarizability: 20.0239 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.103

Product Information

• Purity: 95%