2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 123130
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(=O)n([nH]c1C)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]n(c1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-8-10(7-11(15)16)12(17)14(13-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3,(H,15,16)
• InChIKey: CFZCVUCORZBGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (3-methyl-5-oxo-1-phenyl-2H-pyrazol-4-yl)acetic acid
• Synonyms: 2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162217483
• PubChem CID: 6498466

CALCULATED PROPERTIES

• Acid pKa: 4.1522017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56832343
• LogD (pH = 7.4): -2.3482351
• Log P: 0.79675514
• Molar Refractivity: 72.7585 cm^3
• Polarizability: 23.282948 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-6062

Tautomers