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

• ChemBase ID: 255426
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(c(c(cn1)C(=O)O)CC)c1nnc(cc1)OC
• Canonical SMILES: CCc1c(cnn1c1ccc(nn1)OC)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-3-8-7(11(16)17)6-12-15(8)9-4-5-10(18-2)14-13-9/h4-6H,3H2,1-2H3,(H,16,17)
• InChIKey: PPXQARDZZFIGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971569
• PubChem SID: 164311336
• PubChem CID: 25658278

CALCULATED PROPERTIES

• Acid pKa: 3.2390902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9762505
• LogD (pH = 7.4): -2.1674168
• Log P: 1.2725323
• Molar Refractivity: 66.1462 cm^3
• Polarizability: 23.523687 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.643

Product Information

• Purity: 95%