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

• ChemBase ID: 31167
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1nn(c(c1)C)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-8-4-5-11(13(16)17)7-12(8)15-10(3)6-9(2)14-15/h4-7H,1-3H3,(H,16,17)
• InChIKey: JKJCWJGBTJPKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643295
• PubChem SID: 160994474
• PubChem CID: 6484679

CALCULATED PROPERTIES

• Acid pKa: 4.174776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.188132
• LogD (pH = 7.4): -0.5095534
• Log P: 2.2857769
• Molar Refractivity: 66.4583 cm^3
• Polarizability: 25.015543 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