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

• ChemBase ID: 81612
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1cc(c([nH]1)CCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn[nH]c1CCC
• InChI: InChI=1S/C9H14N2O2/c1-3-5-8-7(6-10-11-8)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
• InChIKey: CNHUAGMMONCJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123374-28-7
• MDL Number: MFCD01570118
• PubChem SID: 162068731
• PubChem CID: 2777519

CALCULATED PROPERTIES

• Acid pKa: 8.929463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8041729
• LogD (pH = 7.4): 1.7920334
• Log P: 1.8043671
• Molar Refractivity: 50.794 cm^3
• Polarizability: 18.874249 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: TECH