ethyl 5-amino-1-(6-methylpyridazin-3-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 239482
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1nnc(cc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(nn1)C
• InChI: InChI=1S/C11H13N5O2/c1-3-18-11(17)8-6-13-16(10(8)12)9-5-4-7(2)14-15-9/h4-6H,3,12H2,1-2H3
• InChIKey: FEEBEUHXAFFJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09882261
• PubChem SID: 164295392
• PubChem CID: 24253021

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8572842
• LogD (pH = 7.4): 0.8580893
• Log P: 0.85809964
• Molar Refractivity: 67.7587 cm^3
• Polarizability: 24.193466 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.08

Product Information

• Purity: 95%