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

• ChemBase ID: 261349
• Molecular Formular: C12H16Cl2N4O
• Molecular Mass: 303.18764
• Monoisotopic Mass: 302.07011651
• SMILES: n1(nccc1)CC(=O)Nc1c(cc(N)cc1)C.Cl.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)Cn1cccn1.Cl.Cl
• InChI: InChI=1S/C12H14N4O.2ClH/c1-9-7-10(13)3-4-11(9)15-12(17)8-16-6-2-5-14-16;;/h2-7H,8,13H2,1H3,(H,15,17);2*1H
• InChIKey: SZXWSRBZMQTHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912864
• PubChem SID: 164317259
• PubChem CID: 45791777

CALCULATED PROPERTIES

• Acid pKa: 14.883888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98241025
• LogD (pH = 7.4): 0.9976882
• Log P: 0.99788654
• Molar Refractivity: 79.0649 cm^3
• Polarizability: 24.516972 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): -0.159

Product Information

• Purity: 95%