ethyl 5-cyano-1H-pyrazole-4-carboxylate

• ChemBase ID: 244574
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c1(c([nH]nc1)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn[nH]c1C#N
• InChI: InChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10)
• InChIKey: YIFOMNFBIJFEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-2H-pyrazole-4-carboxylate
• Synonyms: ethyl 5-cyano-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 119741-57-0
• MDL Number: MFCD16620059
• PubChem SID: 164300484
• PubChem CID: 14268523

CALCULATED PROPERTIES

• Acid pKa: 6.2107635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33863348
• LogD (pH = 7.4): -0.66339403
• Log P: 0.41381204
• Molar Refractivity: 42.1184 cm^3
• Polarizability: 15.333566 Å^3
• Polar Surface Area: 78.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%