ethyl 3-{[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]amino}-1H-pyrazole-4-carboxylate

• ChemBase ID: 165026
• Molecular Formular: C12H14N4O4
• Molecular Mass: 278.26396
• Monoisotopic Mass: 278.10150495
• SMILES: c1(c(c[nH]n1)C(=O)OCC)N/C=C(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1n[nH]cc1C(=O)OCC)/C#N
• InChI: InChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)/b8-6+
• InChIKey: GMGGKDVJSPDXNB-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]amino}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-{[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]amino}-1H-pyrazole-4-carboxylate
• Synonyms: Ethyl (E)-3-[(2-cyano-3-ethoxy-3-oxo-1-propenyl)amino]-1H-pyrazole-4-carboxylate; Ethyl 3-(2-carbethoxy-2-cyanoethenyl)amino-1H-pyrazole-4-carboxylate; (E)-3-[(2-Cyano-3-ethoxy-3-oxo-1-propenyl)amino]-1H-pyrazole-4-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 52632-17-4
• PubChem SID: 162259159
• PubChem CID: 736594

CALCULATED PROPERTIES

• Acid pKa: 9.521703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8335812
• LogD (pH = 7.4): 1.832028
• Log P: 1.8336571
• Molar Refractivity: 72.6057 cm^3
• Polarizability: 26.101229 Å^3
• Polar Surface Area: 117.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C979500

An impurity of Allopurinol (A547300).