1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 283685
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: N1(c2cn(nc2)C)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cnn(c1)C
• InChI: InChI=1S/C9H11N3O3/c1-11-5-7(3-10-11)12-4-6(9(14)15)2-8(12)13/h3,5-6H,2,4H2,1H3,(H,14,15)
• InChIKey: HZKYILQRNRLEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09834171
• PubChem SID: 180669216
• PubChem CID: 25248097

CALCULATED PROPERTIES

• Acid pKa: 3.7028222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6902843
• LogD (pH = 7.4): -4.1969247
• Log P: -0.89146274
• Molar Refractivity: 61.9215 cm^3
• Polarizability: 19.228441 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.164

Product Information

• Purity: 95%