ethyl 2-(1H-pyrazol-1-yl)acetate

• ChemBase ID: 41511
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cccn1
• InChI: InChI=1S/C7H10N2O2/c1-2-11-7(10)6-9-5-3-4-8-9/h3-5H,2,6H2,1H3
• InChIKey: SEHJVNBWAGPXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyrazol-1-yl)acetate
• Synonyms: 1-(2-Ethoxy-2-oxoethyl)-1H-pyrazole; Ethyl (1H-pyrazol-1-yl)acetate; Ethyl 2-(1H-pyrazol-1-yl)acetate

Database IDs

• CAS Number: 10199-61-8
• MDL Number: MFCD00159620
• PubChem SID: 162046274
• PubChem CID: 4534671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38168144
• LogD (pH = 7.4): 0.3817898
• Log P: 0.3817912
• Molar Refractivity: 50.5637 cm^3
• Polarizability: 15.305247 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%