3-amino-1-(1-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one

• ChemBase ID: 276276
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: N1(c2nn(cc2)C)C(=O)C(CC1)N
• Canonical SMILES: Cn1ccc(n1)N1CCC(C1=O)N
• InChI: InChI=1S/C8H12N4O/c1-11-4-3-7(10-11)12-5-2-6(9)8(12)13/h3-4,6H,2,5,9H2,1H3
• InChIKey: ZDAJYANVWRSSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(1-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19382111
• PubChem SID: 164332186
• PubChem CID: 54594097

CALCULATED PROPERTIES

• Acid pKa: 17.525146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2829347
• LogD (pH = 7.4): -1.6150428
• Log P: -0.72639894
• Molar Refractivity: 59.2552 cm^3
• Polarizability: 18.288826 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.829

Product Information

• Purity: 95%