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

• ChemBase ID: 59304
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1cccc(c1n1c(cc(n1)C)C)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-7-9(2)14(13-8)11-6-4-3-5-10(11)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: LTPVMKDDNQWFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27363-77-5
• MDL Number: MFCD06245567
• PubChem SID: 162064067
• PubChem CID: 2771849

CALCULATED PROPERTIES

• Acid pKa: 3.5524216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.025707921
• LogD (pH = 7.4): -1.3511733
• Log P: 1.6173975
• Molar Refractivity: 61.4171 cm^3
• Polarizability: 23.258146 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false