ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate

• ChemBase ID: 58120
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C1CCc2c(n[nH]c12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)8-6-4-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
• InChIKey: NDGAORNQTOHHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• Synonyms: Ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate; ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate

Database IDs

• CAS Number: 5932-31-0
• MDL Number: MFCD07778361
• PubChem SID: 162062883
• PubChem CID: 23005643

CALCULATED PROPERTIES

• Acid pKa: 13.728163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5953434
• LogD (pH = 7.4): 1.5953441
• Log P: 1.5953443
• Molar Refractivity: 49.06 cm^3
• Polarizability: 18.088898 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%