ethyl 1-methyl-3-propyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 796774
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(nc(cc1C(=O)OCC)CCC)C
• Canonical SMILES: CCOC(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C10H16N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2/h7H,4-6H2,1-3H3
• InChIKey: ZPSRHLWRTVNGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133261-07-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9578304
• LogD (pH = 7.4): 1.9578662
• Log P: 1.9578665
• Molar Refractivity: 65.4322 cm^3
• Polarizability: 20.6304 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%