ethyl 5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 236792
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1ncccn1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ncccn1
• InChI: InChI=1S/C10H11N5O2/c1-2-17-9(16)7-6-14-15(8(7)11)10-12-4-3-5-13-10/h3-6H,2,11H2,1H3
• InChIKey: NUJVQPYZCUMBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(pyrimidin-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD02691657
• PubChem SID: 164292702
• PubChem CID: 2337348

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0849425
• LogD (pH = 7.4): 1.0849893
• Log P: 1.0849899
• Molar Refractivity: 61.7576 cm^3
• Polarizability: 22.441353 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.795

Product Information

• Purity: 95%