ethyl 1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 239071
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(cn(nc1)CCC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(nc1)CCC#N
• InChI: InChI=1S/C9H11N3O2/c1-2-14-9(13)8-6-11-12(7-8)5-3-4-10/h6-7H,2-3,5H2,1H3
• InChIKey: IQBKPLDDGGVCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD22378674
• PubChem SID: 164294981
• PubChem CID: 71756324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5343277
• LogD (pH = 7.4): 0.5343356
• Log P: 0.53433573
• Molar Refractivity: 61.4986 cm^3
• Polarizability: 18.833586 Å^3
• Polar Surface Area: 67.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.517

Product Information

• Purity: 95%