ethyl 1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 115513
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(c(n(nc1)CCO)C)C(=O)OCC
• Canonical SMILES: OCCn1ncc(c1C)C(=O)OCC
• InChI: InChI=1S/C9H14N2O3/c1-3-14-9(13)8-6-10-11(4-5-12)7(8)2/h6,12H,3-5H2,1-2H3
• InChIKey: RZTFYRNOWNLPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylate
• Synonyms: ethyl 1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD11986593
• PubChem SID: 162100725
• PubChem CID: 33677601

CALCULATED PROPERTIES

• Acid pKa: 15.387147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2708221
• LogD (pH = 7.4): 0.27084973
• Log P: 0.2708501
• Molar Refractivity: 63.1773 cm^3
• Polarizability: 19.461405 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.273

Product Information

• Purity: 95+%