ethyl 4-formyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 24741
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(cn[nH]1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C=O)cn[nH]1
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)6-5(4-10)3-8-9-6/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: UEQLAZGHIUZUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-1H-pyrazole-5-carboxylate; ethyl 4-formyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-2H-pyrazole-3-carboxylate; ethyl 4-formyl-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-formyl-1H-pyrazole-5-carboxylate; ethyl 4-formyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 179692-09-2
• MDL Number: MFCD03768340
• PubChem SID: 160988048
• PubChem CID: 713076

CALCULATED PROPERTIES

• Acid pKa: 8.412688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5355406
• LogD (pH = 7.4): 0.49612603
• Log P: 0.5360674
• Molar Refractivity: 42.7313 cm^3
• Polarizability: 15.425016 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.096

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%