2-amino-2-phenyl-N-(1H-pyrazol-3-yl)acetamide dihydrochloride

• ChemBase ID: 270641
• Molecular Formular: C11H14Cl2N4O
• Molecular Mass: 289.16106
• Monoisotopic Mass: 288.05446645
• SMILES: C(=O)(Nc1n[nH]cc1)C(c1ccccc1)N.Cl.Cl
• Canonical SMILES: O=C(C(c1ccccc1)N)Nc1n[nH]cc1.Cl.Cl
• InChI: InChI=1S/C11H12N4O.2ClH/c12-10(8-4-2-1-3-5-8)11(16)14-9-6-7-13-15-9;;/h1-7,10H,12H2,(H2,13,14,15,16);2*1H
• InChIKey: YOGZJLLFIWLGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenyl-N-(1H-pyrazol-3-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-amino-2-phenyl-N-(1H-pyrazol-3-yl)acetamide dihydrochloride
• Synonyms: 2-amino-2-phenyl-N-(1H-pyrazol-3-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD17480439
• PubChem SID: 164326551
• PubChem CID: 50988393

CALCULATED PROPERTIES

• Acid pKa: 11.293184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0443395
• LogD (pH = 7.4): 0.6282222
• Log P: 1.1218972
• Molar Refractivity: 62.6395 cm^3
• Polarizability: 23.134895 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%