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

• ChemBase ID: 289462
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: O=C(c1n[nH]c(O)c1)OCC
• Canonical SMILES: CCOC(=O)c1cc([nH]n1)O
• InChI: InChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3,(H2,7,8,9)
• InChIKey: FGCPAXRNQIOISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85230-37-1
• MDL Number: MFCD09263987
• PubChem SID: 180674993
• PubChem CID: 12847993

CALCULATED PROPERTIES

• Acid pKa: 4.5784106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30549017
• LogD (pH = 7.4): -1.1366582
• Log P: 0.6092907
• Molar Refractivity: 37.3815 cm^3
• Polarizability: 14.142471 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%