ethyl 1-ethyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 72014
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(ccc(n1)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C8H12N2O2/c1-3-10-6-5-7(9-10)8(11)12-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: KDWBNCMQHDWOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-ethylpyrazole-3-carboxylate
• Synonyms: Ethyl 1-ethyl-1H-pyrazole-3-carboxylate

Database IDs

• PubChem SID: 162104031
• PubChem CID: 23005884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3040488
• LogD (pH = 7.4): 1.304049
• Log P: 1.304049
• Molar Refractivity: 56.1119 cm^3
• Polarizability: 17.045887 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT