3-(5-hydroxy-3,4-dimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 31544
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(c(c(n1)C)C)O)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(c(c1O)C)C
• InChI: InChI=1S/C12H12N2O3/c1-7-8(2)13-14(11(7)15)10-5-3-4-9(6-10)12(16)17/h3-6,15H,1-2H3,(H,16,17)
• InChIKey: ZFXYTWLBGVQXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-3,4-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(5-hydroxy-3,4-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(5-Hydroxy-3,4-dimethyl-pyrazol-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD07793325
• PubChem SID: 160994851
• PubChem CID: 6504203

CALCULATED PROPERTIES

• Acid pKa: 3.9534214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56839854
• LogD (pH = 7.4): -1.1649357
• Log P: 1.9412265
• Molar Refractivity: 62.5428 cm^3
• Polarizability: 23.87614 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false