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

• ChemBase ID: 276472
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: N1(c2cn(nc2)C)C(=O)C(CC1)N
• Canonical SMILES: O=C1C(N)CCN1c1cnn(c1)C
• InChI: InChI=1S/C8H12N4O/c1-11-5-6(4-10-11)12-3-2-7(9)8(12)13/h4-5,7H,2-3,9H2,1H3
• InChIKey: DVVXTNFZOMLOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14689724
• PubChem SID: 164332382
• PubChem CID: 54594203

CALCULATED PROPERTIES

• Acid pKa: 17.704159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8783612
• LogD (pH = 7.4): -2.2107491
• Log P: -1.3208565
• Molar Refractivity: 58.9417 cm^3
• Polarizability: 18.288012 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.829

Product Information

• Purity: 95%