3-(trimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 124902
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(nc(c(c1C)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(c(c1C)C)C
• InChI: InChI=1S/C13H14N2O2/c1-8-9(2)14-15(10(8)3)12-6-4-5-11(7-12)13(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: KTUNYMWLYJTJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(trimethylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(3,4,5-trimethyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• PubChem SID: 162219255
• PubChem CID: 50888879

CALCULATED PROPERTIES

• Acid pKa: 3.9827309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9913365
• LogD (pH = 7.4): -0.6321721
• Log P: 2.2416546
• Molar Refractivity: 66.4583 cm^3
• Polarizability: 25.015694 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true