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

• ChemBase ID: 62899
• Molecular Formular: C9H19Cl2N5O
• Molecular Mass: 284.18606
• Monoisotopic Mass: 283.09666561
• SMILES: n1n(cc(c1)N)CCNC(=O)CN(C)C.Cl.Cl
• Canonical SMILES: CN(CC(=O)NCCn1ncc(c1)N)C.Cl.Cl
• InChI: InChI=1S/C9H17N5O.2ClH/c1-13(2)7-9(15)11-3-4-14-6-8(10)5-12-14;;/h5-6H,3-4,7,10H2,1-2H3,(H,11,15);2*1H
• InChIKey: MQJLRXHYJMEAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606159
• PubChem SID: 162028638
• PubChem CID: 71298891

CALCULATED PROPERTIES

• Acid pKa: 15.407893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5075173
• LogD (pH = 7.4): -1.8694545
• Log P: -1.5144588
• Molar Refractivity: 70.4844 cm^3
• Polarizability: 22.07922 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false