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

• ChemBase ID: 51811
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c1(c(C#N)cn[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(cn[nH]1)C#N
• InChI: InChI=1S/C7H7N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2H2,1H3,(H,9,10)
• InChIKey: COJOZBXPRZQJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyano-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-cyano-2H-pyrazole-3-carboxylate
• Synonyms: 4-Cyano-1H-pyrazole-5-carboxylic acid ethyl ester; Ethyl 4-cyano-1H-pyrazole-5-carboxylate; Ethyl 4-cyano-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD00664125
• PubChem SID: 162056574
• PubChem CID: 1479416

CALCULATED PROPERTIES

• Acid pKa: 6.92335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39812845
• LogD (pH = 7.4): -0.15718704
• Log P: 0.41381204
• Molar Refractivity: 42.1184 cm^3
• Polarizability: 15.333576 Å^3
• Polar Surface Area: 78.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95%