ethyl 1H-pyrazole-4-carboxylate hydrochloride

• ChemBase ID: 248463
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1(C(=O)OCC)c[nH]nc1.Cl
• Canonical SMILES: CCOC(=O)c1c[nH]nc1.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-2-10-6(9)5-3-7-8-4-5;/h3-4H,2H2,1H3,(H,7,8);1H
• InChIKey: NILLKQABODQIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrazole-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1H-pyrazole-4-carboxylate hydrochloride
• Synonyms: ethyl 1H-pyrazole-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16038569
• PubChem SID: 164304373
• PubChem CID: 50998508

CALCULATED PROPERTIES

• Acid pKa: 8.891499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63752764
• LogD (pH = 7.4): 0.6240345
• Log P: 0.63771474
• Molar Refractivity: 36.5193 cm^3
• Polarizability: 13.462251 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%