N-[2-(4-amino-1H-pyrazol-1-yl)ethyl]-2-methoxyacetamide dihydrochloride

• ChemBase ID: 62897
• Molecular Formular: C8H16Cl2N4O2
• Molecular Mass: 271.14424
• Monoisotopic Mass: 270.06503113
• SMILES: n1n(cc(c1)N)CCNC(=O)COC.Cl.Cl
• Canonical SMILES: COCC(=O)NCCn1ncc(c1)N.Cl.Cl
• InChI: InChI=1S/C8H14N4O2.2ClH/c1-14-6-8(13)10-2-3-12-5-7(9)4-11-12;;/h4-5H,2-3,6,9H2,1H3,(H,10,13);2*1H
• InChIKey: HJQVCDCCKSKMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-1H-pyrazol-1-yl)ethyl]-2-methoxyacetamide dihydrochloride
• IUPAC Traditional name: N-[2-(4-aminopyrazol-1-yl)ethyl]-2-methoxyacetamide dihydrochloride
• Synonyms: N-[2-(4-Amino-pyrazol-1-yl)-ethyl]-2-methoxy-acetamide dihydrochloride

Database IDs

• MDL Number: MFCD21606157
• PubChem SID: 162028636
• PubChem CID: 71298889

CALCULATED PROPERTIES

• Acid pKa: 14.929448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5801169
• LogD (pH = 7.4): -1.5800793
• Log P: -1.5800788
• Molar Refractivity: 63.5088 cm^3
• Polarizability: 19.451778 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false