2-amino-2-phenyl-N-(1H-pyrazol-4-yl)acetamide dihydrochloride

• ChemBase ID: 242768
• Molecular Formular: C11H14Cl2N4O
• Molecular Mass: 289.16106
• Monoisotopic Mass: 288.05446645
• SMILES: C(=O)(Nc1c[nH]nc1)C(c1ccccc1)N.Cl.Cl
• Canonical SMILES: O=C(C(c1ccccc1)N)Nc1c[nH]nc1.Cl.Cl
• InChI: InChI=1S/C11H12N4O.2ClH/c12-10(8-4-2-1-3-5-8)11(16)15-9-6-13-14-7-9;;/h1-7,10H,12H2,(H,13,14)(H,15,16);2*1H
• InChIKey: FLPBEBBFQFIFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenyl-N-(1H-pyrazol-4-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-amino-2-phenyl-N-(1H-pyrazol-4-yl)acetamide dihydrochloride
• Synonyms: 2-amino-2-phenyl-N-(1H-pyrazol-4-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD22578511
• PubChem SID: 164298678
• PubChem CID: 71757079

CALCULATED PROPERTIES

• Acid pKa: 11.264567
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6399908
• LogD (pH = 7.4): 0.032618385
• Log P: 0.5274397
• Molar Refractivity: 62.326 cm^3
• Polarizability: 23.134335 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%