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

• ChemBase ID: 798650
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: N1=C(CC(=O)N1c1ccc(cc1)N)N1CCCC1
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)N)N1CCCC1
• InChI: InChI=1S/C13H16N4O/c14-10-3-5-11(6-4-10)17-13(18)9-12(15-17)16-7-1-2-8-16/h3-6H,1-2,7-9,14H2
• InChIKey: JRZNCVVXDWABEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30707-77-8

CALCULATED PROPERTIES

• Acid pKa: 13.879986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56158257
• LogD (pH = 7.4): 0.5637286
• Log P: 0.5637561
• Molar Refractivity: 70.1964 cm^3
• Polarizability: 25.957832 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%