ethyl 5-ethyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 266382
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(n[nH]c(c1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)CC
• InChI: InChI=1S/C8H12N2O2/c1-3-6-5-7(10-9-6)8(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10)
• InChIKey: YFONSBZEAHNVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-ethyl-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 5-ethyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD08277223
• PubChem SID: 164322292
• PubChem CID: 8027614

CALCULATED PROPERTIES

• Acid pKa: 10.314228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5456412
• LogD (pH = 7.4): 1.5451329
• Log P: 1.5456488
• Molar Refractivity: 45.821 cm^3
• Polarizability: 17.047358 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%