4-(2-ethoxybenzamido)-1-methyl-5-propyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 168312
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N(c1c(C(=O)N)nn(c1CCC)C)C(=O)c1ccccc1OCC
• Canonical SMILES: CCCc1n(C)nc(c1NC(=O)c1ccccc1OCC)C(=O)N
• InChI: InChI=1S/C17H22N4O3/c1-4-8-12-14(15(16(18)22)20-21(12)3)19-17(23)11-9-6-7-10-13(11)24-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,22)(H,19,23)
• InChIKey: HFNOLZIPTBNLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxybenzamido)-1-methyl-5-propyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-(2-ethoxybenzamido)-1-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: 4-(2-Ethoxybenzamido)-1-methyl-5-propyl-1H-pyrazole-3-carboxamide; 4-[(2-Ethoxybenzoyl)amino]-1-methyl-5-propyl-1H-pyrazole-3-carboxamide

Database IDs

• CAS Number: 501120-38-3
• PubChem SID: 162262444
• PubChem CID: 11024011

CALCULATED PROPERTIES

• Acid pKa: 10.315581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.745263
• LogD (pH = 7.4): 2.7447708
• Log P: 2.7452703
• Molar Refractivity: 104.6878 cm^3
• Polarizability: 34.188274 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - E891010

Iso Sildenafil (I900800) derivative. Intermediate in the preparation of Iso Sildenafil and Iso Viagra.

REFERENCES

• El-Abadelah, M. et al.; J. Heterocyclic Chem. 39, 1055 (2002)