ethyl 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 253947
• Molecular Formular: C11H8ClF3N4O2
• Molecular Mass: 320.6550296
• Monoisotopic Mass: 320.02878786
• SMILES: c1(n(ncc1C(=O)OCC)c1nnc(cc1)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)6-5-16-19(9(6)11(13,14)15)8-4-3-7(12)17-18-8/h3-5H,2H2,1H3
• InChIKey: BHXITZPPRMQWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(6-chloropyridazin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09702185
• PubChem SID: 164309857
• PubChem CID: 25323811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.438435
• LogD (pH = 7.4): 2.4384358
• Log P: 2.4384358
• Molar Refractivity: 70.9308 cm^3
• Polarizability: 24.713785 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%