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

• ChemBase ID: 41193
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: C1(=O)NN=CC1CCCN
• Canonical SMILES: NCCCC1C=NNC1=O
• InChI: InChI=1S/C6H11N3O/c7-3-1-2-5-4-8-9-6(5)10/h4-5H,1-3,7H2,(H,9,10)
• InChIKey: LMLXMJPJCSUFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7032-17-9
• MDL Number: MFCD00119144; MFCD00053049
• PubChem SID: 162045956
• PubChem CID: 2776763

CALCULATED PROPERTIES

• Acid pKa: 11.824759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9698029
• LogD (pH = 7.4): -3.3472533
• Log P: -1.041626
• Molar Refractivity: 37.7044 cm^3
• Polarizability: 14.536377 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C; 230 - 233 °C; 230-233°C
• Hydrophobicity(logP): -1.586

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 90%; 95%