3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124894
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)c1ccccn1
• InChI: InChI=1S/C11H11N3O2/c1-7-10(11(15)16)8(2)14(13-7)9-5-3-4-6-12-9/h3-6H,1-2H3,(H,15,16)
• InChIKey: VWEFKMQPNDCLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1-(pyridin-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162219247
• PubChem CID: 16786276

CALCULATED PROPERTIES

• Acid pKa: 3.1825478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0206422
• LogD (pH = 7.4): -2.0478194
• Log P: 1.0263104
• Molar Refractivity: 59.5737 cm^3
• Polarizability: 21.730013 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true