ethyl 3-formamido-1H-pyrazole-4-carboxylate

• ChemBase ID: 169368
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c(c[nH]n1)C(=O)OCC)NC=O
• Canonical SMILES: CCOC(=O)c1c[nH]nc1NC=O
• InChI: InChI=1S/C7H9N3O3/c1-2-13-7(12)5-3-9-10-6(5)8-4-11/h3-4H,2H2,1H3,(H2,8,9,10,11)
• InChIKey: VAEIHNPPOAVFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formamido-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-formamido-1H-pyrazole-4-carboxylate
• Synonyms: 3-Formamidopyrazole-4-carboxylic Acid Ethyl Ester; Ethyl 3-(Formylamino)-1H-pyrazole-4-carboxylate; Allopurinol Impurity E; 3-(Formylamino)-1H-pyrazole-4-carboxylic Acid Ethyl Ester

Database IDs

• PubChem SID: 162263500
• PubChem CID: 13926581

CALCULATED PROPERTIES

• Acid pKa: 8.98032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0710396
• LogD (pH = 7.4): 1.0600027
• Log P: 1.0711839
• Molar Refractivity: 47.2053 cm^3
• Polarizability: 16.590286 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F696760

An impurity of Allopurinol (A547300).