2-{6-methyl-2-oxo-7-phenyl-1H,2H,3H-pyrazolo[1,5-a]imidazol-3-yl}acetic acid

• ChemBase ID: 28610
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12n(nc(c2c2ccccc2)C)C(C(=O)N1)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)Nc2n1nc(c2c1ccccc1)C
• InChI: InChI=1S/C14H13N3O3/c1-8-12(9-5-3-2-4-6-9)13-15-14(20)10(7-11(18)19)17(13)16-8/h2-6,10H,7H2,1H3,(H,15,20)(H,18,19)
• InChIKey: XLUZUSNZEUXBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methyl-2-oxo-7-phenyl-1H,2H,3H-pyrazolo[1,5-a]imidazol-3-yl}acetic acid
• IUPAC Traditional name: {6-methyl-2-oxo-7-phenyl-1H,3H-pyrazolo[1,5-a]imidazol-3-yl}acetic acid
• Synonyms: (6-Methyl-2-oxo-7-phenyl-2,3-dihydro-1H-imidazo-[1,2-b]pyrazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD09972059
• PubChem SID: 160991917
• PubChem CID: 46736088

CALCULATED PROPERTIES

• Acid pKa: 4.1186724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27017146
• LogD (pH = 7.4): -1.9580425
• Log P: 1.0307994
• Molar Refractivity: 82.7756 cm^3
• Polarizability: 28.20199 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false