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

• ChemBase ID: 283689
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: N1(c2nn(cc2)C)C(=O)CC(C1)C(=O)O
• Canonical SMILES: Cn1ccc(n1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C9H11N3O3/c1-11-3-2-7(10-11)12-5-6(9(14)15)4-8(12)13/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: SITAFLYAZRCCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834170
• PubChem SID: 180669220
• PubChem CID: 25248096

CALCULATED PROPERTIES

• Acid pKa: 3.7112014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0864823
• LogD (pH = 7.4): -3.5985522
• Log P: -0.29700524
• Molar Refractivity: 62.235 cm^3
• Polarizability: 19.229181 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%