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

• ChemBase ID: 33365
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(C(C(=O)OCC)C)nccc1
• Canonical SMILES: CCOC(=O)C(n1cccn1)C
• InChI: InChI=1S/C8H12N2O2/c1-3-12-8(11)7(2)10-6-4-5-9-10/h4-7H,3H2,1-2H3
• InChIKey: VCDOPMNGJGSWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-(pyrazol-1-yl)propanoate
• Synonyms: Ethyl 2-(1H-pyrazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD08701054
• PubChem SID: 160996672
• PubChem CID: 12008672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9504528
• LogD (pH = 7.4): 0.95055413
• Log P: 0.95055544
• Molar Refractivity: 55.0576 cm^3
• Polarizability: 17.13501 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false