2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 80652
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(c(c([nH]1)C)c1ccccc1C(=O)O)C
• Canonical SMILES: OC(=O)c1ccccc1c1c(C)n[nH]c1C
• InChI: InChI=1S/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: JNHKHFADRGJMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid

Database IDs

• CAS Number: 321309-43-7
• MDL Number: MFCD02682016
• PubChem SID: 162067772
• PubChem CID: 2776446

CALCULATED PROPERTIES

• Acid pKa: 3.7266688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.013505426
• LogD (pH = 7.4): -1.4401947
• Log P: 1.399637
• Molar Refractivity: 61.879 cm^3
• Polarizability: 23.935268 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%