3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one

• ChemBase ID: 284696
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: N1(c2cn(nc2)C)C(=O)C(CC1C)N
• Canonical SMILES: CC1CC(C(=O)N1c1cnn(c1)C)N
• InChI: InChI=1S/C9H14N4O/c1-6-3-8(10)9(14)13(6)7-4-11-12(2)5-7/h4-6,8H,3,10H2,1-2H3
• InChIKey: LPSKUALHJMUVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-5-methyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
• Synonyms: 3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD20731127
• PubChem SID: 180670227
• PubChem CID: 56807128

CALCULATED PROPERTIES

• Acid pKa: 17.587778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4561915
• LogD (pH = 7.4): -1.7869154
• Log P: -0.90428144
• Molar Refractivity: 63.3605 cm^3
• Polarizability: 20.120644 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.31

Product Information

• Purity: 95%