1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 253945
• Molecular Formular: C10H7F3N4O3
• Molecular Mass: 288.1827896
• Monoisotopic Mass: 288.04702476
• SMILES: c1(n(ncc1C(=O)O)c1nnc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(nn1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H7F3N4O3/c1-20-7-3-2-6(15-16-7)17-8(10(11,12)13)5(4-14-17)9(18)19/h2-4H,1H3,(H,18,19)
• InChIKey: YGROVCBHHPSFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09403614
• PubChem SID: 164309855
• PubChem CID: 17485405

CALCULATED PROPERTIES

• Acid pKa: 3.287148
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8474531
• LogD (pH = 7.4): -2.0806463
• Log P: 1.3482982
• Molar Refractivity: 62.3237 cm^3
• Polarizability: 21.439436 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%