ethyl 4,5-dihydro-1H-pyrazole-5-carboxylate

• ChemBase ID: 291943
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: O=C(C1CC=NN1)OCC
• Canonical SMILES: CCOC(=O)C1CC=NN1
• InChI: InChI=1S/C6H10N2O2/c1-2-10-6(9)5-3-4-7-8-5/h4-5,8H,2-3H2,1H3
• InChIKey: UVWBRBQHQMCEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89600-89-5
• MDL Number: MFCD22377549
• PubChem SID: 180677474
• PubChem CID: 70700448

CALCULATED PROPERTIES

• Acid pKa: 18.857388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31929302
• LogD (pH = 7.4): -0.31122062
• Log P: -0.31111673
• Molar Refractivity: 46.0749 cm^3
• Polarizability: 14.018021 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%