5-(4-aminophenyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 256960
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1c([nH][nH]c1=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-5H,10H2,(H2,11,12,13)
• InChIKey: CCALUSHDADKUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099534
• PubChem SID: 164312870
• PubChem CID: 11600758

CALCULATED PROPERTIES

• Acid pKa: 7.7489214
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.35587212
• LogD (pH = 7.4): -0.4873011
• Log P: -0.33785087
• Molar Refractivity: 62.0251 cm^3
• Polarizability: 18.436354 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%