2-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3-yl]oxy}acetic acid

• ChemBase ID: 30989
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(nc(cc1C)C)c1nnc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(nn1)n1nc(cc1C)C
• InChI: InChI=1S/C11H12N4O3/c1-7-5-8(2)15(14-7)9-3-4-10(13-12-9)18-6-11(16)17/h3-5H,6H2,1-2H3,(H,16,17)
• InChIKey: KCEGCGXIYGXNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3-yl]oxy}acetic acid
• IUPAC Traditional name: {[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy}acetic acid
• Synonyms: [6-(3,5-Dimethyl-pyrazol-1-yl)-pyridazin-3-yloxy]-acetic acid

Database IDs

• MDL Number: MFCD06255209
• PubChem SID: 160994296
• PubChem CID: 655798

CALCULATED PROPERTIES

• Acid pKa: 2.471051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9681455
• LogD (pH = 7.4): -2.7947438
• Log P: 0.06575998
• Molar Refractivity: 65.0421 cm^3
• Polarizability: 23.46742 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false