3-amino-1-(1,3-dimethyl-1H-pyrazol-5-yl)pyrrolidin-2-one

• ChemBase ID: 283967
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(N2C(=O)C(CC2)N)n(nc(c1)C)C
• Canonical SMILES: Cn1nc(cc1N1CCC(C1=O)N)C
• InChI: InChI=1S/C9H14N4O/c1-6-5-8(12(2)11-6)13-4-3-7(10)9(13)14/h5,7H,3-4,10H2,1-2H3
• InChIKey: YNJIRSBZSLQZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1,3-dimethyl-1H-pyrazol-5-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(1,3-dimethyl-1H-pyrazol-5-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD20502040
• PubChem SID: 180669498
• PubChem CID: 54595817

CALCULATED PROPERTIES

• Acid pKa: 17.607658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.657456
• LogD (pH = 7.4): -1.9890419
• Log P: -1.1001953
• Molar Refractivity: 62.7865 cm^3
• Polarizability: 20.043917 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.56

Product Information

• Purity: 95%