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

• ChemBase ID: 253479
• Molecular Formular: C11H11ClN4O2
• Molecular Mass: 266.68364
• Monoisotopic Mass: 266.05705329
• SMILES: n1(c(c(cn1)C(=O)OCC)C)c1nnc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H11ClN4O2/c1-3-18-11(17)8-6-13-16(7(8)2)10-5-4-9(12)14-15-10/h4-6H,3H2,1-2H3
• InChIKey: FRDWRNUOZQIAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103043
• PubChem SID: 164309389
• PubChem CID: 15415230

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8401392
• LogD (pH = 7.4): 1.8401475
• Log P: 1.8401476
• Molar Refractivity: 70.2293 cm^3
• Polarizability: 25.038898 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%