ethyl 2-(5-amino-4-cyano-1H-pyrazol-1-yl)acetate

• ChemBase ID: 270853
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: n1(c(c(cn1)C#N)N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncc(c1N)C#N
• InChI: InChI=1S/C8H10N4O2/c1-2-14-7(13)5-12-8(10)6(3-9)4-11-12/h4H,2,5,10H2,1H3
• InChIKey: NSSNKNRHCAMPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-4-cyano-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
• Synonyms: ethyl (5-amino-4-cyano-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD17977009
• PubChem SID: 164326763
• PubChem CID: 17962009

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5020227
• LogD (pH = 7.4): -0.501751
• Log P: -0.50174755
• Molar Refractivity: 60.239 cm^3
• Polarizability: 18.331306 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%