ethyl 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 115545
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: c1(n2c(c(cn2)C(=O)OCC)C)[nH]c(=O)cc(n1)CC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1nc(CC)cc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O3/c1-4-9-6-11(18)16-13(15-9)17-8(3)10(7-14-17)12(19)20-5-2/h6-7H,4-5H2,1-3H3,(H,15,16,18)
• InChIKey: LXDICRZDGCCPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazole-4-carboxylate
• Synonyms: ethyl 1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD11986627
• PubChem SID: 162101325
• PubChem CID: 33677687

CALCULATED PROPERTIES

• Acid pKa: 10.830085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1268487
• LogD (pH = 7.4): 1.1267292
• Log P: 1.1268724
• Molar Refractivity: 85.4578 cm^3
• Polarizability: 27.253302 Å^3
• Polar Surface Area: 85.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.95906

Product Information

• Purity: 95+%