ethyl 1H-pyrazole-5-carboxylate

• ChemBase ID: 28322
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n[nH]cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc[nH]n1
• InChI: InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-4-7-8-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: MSPOSRHJXMILNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrazole-5-carboxylate; ethyl 1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 2H-pyrazole-3-carboxylate; ethyl 1H-pyrazole-3-carboxylate
• Synonyms: 2H-Pyrazole-3-carboxylic acid ethyl ester; ethyl 1H-pyrazole-5-carboxylate; Ethyl 1H-pyrazole-3-carboxylate; Pyrazole-3-carboxylic acid ethyl ester; Ethyl 3-pyrazolecarboxylate; 吡唑-3-羧酸乙酯; 3-吡唑甲酸乙酯

Database IDs

• CAS Number: 5932-27-4
• MDL Number: MFCD00159643; MFCD00464260
• PubChem SID: 160991629
• PubChem CID: 7147518

CALCULATED PROPERTIES

• Acid pKa: 8.311706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55705446
• LogD (pH = 7.4): 0.50881135
• Log P: 0.55771583
• Molar Refractivity: 36.3968 cm^3
• Polarizability: 13.464268 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-154 °C; 159 - 161°C
• Hydrophobicity(logP): 1.147

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

Sigma Aldrich - 725293

Packaging
1 g in glass bottle