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

• ChemBase ID: 310447
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(N)cc1
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)N)C
• InChI: InChI=1S/C10H11N3O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6,11H2,1H3
• InChIKey: VNXUPEPDMYVBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6402-08-0
• MDL Number: MFCD00043815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69516796
• LogD (pH = 7.4): 0.6977414
• Log P: 0.69777465
• Molar Refractivity: 54.1929 cm^3
• Polarizability: 20.022802 Å^3
• Polar Surface Area: 58.69 Å^2