5-ethoxy-3-methyl-1H-pyrazole hydrochloride

• ChemBase ID: 144157
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: CCOc1cc(n[nH]1)C.Cl
• Canonical SMILES: CCOc1[nH]nc(c1)C.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c1-3-9-6-4-5(2)7-8-6;/h4H,3H2,1-2H3,(H,7,8);1H
• InChIKey: UUEKWBHKWFMZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-3-methyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-ethoxy-5-methyl-2H-pyrazole hydrochloride
• Synonyms: 5-Ethoxy-3-methyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD18071230
• PubChem SID: 162238374
• PubChem CID: 53398899

CALCULATED PROPERTIES

• Acid pKa: 12.358283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6951733
• LogD (pH = 7.4): 0.6971971
• Log P: 0.69722766
• Molar Refractivity: 34.802 cm^3
• Polarizability: 13.267141 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H11ClN2O

DETAILS

Sigma Aldrich - CBR00897

Other Notes
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Legal Information
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