2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 124892
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccccn1
• InChI: InChI=1S/C12H13N3O2/c1-8-10(7-12(16)17)9(2)15(14-8)11-5-3-4-6-13-11/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: ATNQFACEBKQXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3,5-dimethyl-1-(pyridin-2-yl)pyrazol-4-yl]acetic acid
• Synonyms: 2-(3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl)acetic acid; 2-[3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09043593
• PubChem SID: 162219245
• PubChem CID: 16771295

CALCULATED PROPERTIES

• Acid pKa: 4.0319877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.115895815
• LogD (pH = 7.4): -1.7602676
• Log P: 1.1780897
• Molar Refractivity: 63.6251 cm^3
• Polarizability: 23.578148 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%