3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 12761
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1cc(cc(c1)C(=O)O)N1N=C(CC1=O)C
• Canonical SMILES: CC1=NN(C(=O)C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6H,5H2,1H3,(H,15,16)
• InChIKey: ZAHMVJOIEBCBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
• Synonyms: 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid; 3-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid

Database IDs

• CAS Number: 60297-63-4
• MDL Number: MFCD01785768
• PubChem SID: 160976068
• PubChem CID: 767610

CALCULATED PROPERTIES

• Acid pKa: 3.8694754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45084637
• LogD (pH = 7.4): -2.0448108
• Log P: 1.1842835
• Molar Refractivity: 56.7487 cm^3
• Polarizability: 21.259659 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false