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

• ChemBase ID: 273965
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: N1=C(C(C(=O)N1)CCN)C
• Canonical SMILES: NCCC1C(=NNC1=O)C
• InChI: InChI=1S/C6H11N3O/c1-4-5(2-3-7)6(10)9-8-4/h5H,2-3,7H2,1H3,(H,9,10)
• InChIKey: ASEMWMLOGSUFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09036422
• PubChem SID: 164329875
• PubChem CID: 23009801

CALCULATED PROPERTIES

• Acid pKa: 11.763997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.928555
• LogD (pH = 7.4): -3.3539221
• Log P: -1.0112193
• Molar Refractivity: 37.5799 cm^3
• Polarizability: 14.536377 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.239

Product Information

• Purity: 95%