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

• ChemBase ID: 14526
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(c2cc(c(cc2)Cl)C(=O)O)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
• InChIKey: AZKBUZDJCBEAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 401827-60-9
• MDL Number: MFCD03014629
• PubChem SID: 160977833
• PubChem CID: 807356

CALCULATED PROPERTIES

• Acid pKa: 2.646448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11218211
• LogD (pH = 7.4): -0.8321063
• Log P: 2.0151021
• Molar Refractivity: 66.2219 cm^3
• Polarizability: 25.155245 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false