4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide hydrochloride

• ChemBase ID: 160317
• Molecular Formular: C8H15ClN4O
• Molecular Mass: 218.6839
• Monoisotopic Mass: 218.0934388
• SMILES: c1(c(c(nn1C)CCC)N)C(=O)N.Cl
• Canonical SMILES: CCCc1nn(c(c1N)C(=O)N)C.Cl
• InChI: InChI=1S/C8H14N4O.ClH/c1-3-4-5-6(9)7(8(10)13)12(2)11-5;/h3-4,9H2,1-2H3,(H2,10,13);1H
• InChIKey: TWAOVUDRQJPVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide hydrochloride
• IUPAC Traditional name: 4-amino-2-methyl-5-propylpyrazole-3-carboxamide hydrochloride
• Synonyms: 4-Amino-2-methyl-5-propyl-2H-pyrazole-3-carboxamide Hydrochloride; 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide Hydrochloride

Database IDs

• CAS Number: 247584-10-7
• MDL Number: MFCD11040573
• PubChem SID: 162254452
• PubChem CID: 10220063

CALCULATED PROPERTIES

• Acid pKa: 15.200855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26926467
• LogD (pH = 7.4): 0.26929563
• Log P: 0.26929602
• Molar Refractivity: 62.4371 cm^3
• Polarizability: 18.36274 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%

DETAILS

Toronto Research Chemicals - A617420

The hydrochloride salt of 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide, an impurity in the synthesis of Sildenafil.

REFERENCES

• Seki, K., et al.: Chem. Pharm. Bull, 32(4)
• 1568 (4)