ethyl 4-amino-1H-pyrazole-5-carboxylate hydrochloride

• ChemBase ID: 28552
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: c1(c(cn[nH]1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1c(N)cn[nH]1.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c1-2-11-6(10)5-4(7)3-8-9-5;/h3H,2,7H2,1H3,(H,8,9);1H
• InChIKey: CHWXQJCIWUXTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09759000
• PubChem SID: 160991859
• PubChem CID: 45156244

CALCULATED PROPERTIES

• Acid pKa: 13.7672825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37878793
• LogD (pH = 7.4): 0.3787897
• Log P: 0.3787899
• Molar Refractivity: 41.0972 cm^3
• Polarizability: 14.629178 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false