ethyl 5-amino-1-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 117918
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(c(n(nc1)Cc1ccc(cc1)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)Cc1ccc(cc1)OC
• InChI: InChI=1S/C14H17N3O3/c1-3-20-14(18)12-8-16-17(13(12)15)9-10-4-6-11(19-2)7-5-10/h4-8H,3,9,15H2,1-2H3
• InChIKey: DDLNBTLDLFUKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4-methoxybenzyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD16631856
• PubChem SID: 162089654
• PubChem CID: 18002491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2383354
• LogD (pH = 7.4): 2.238555
• Log P: 2.2385578
• Molar Refractivity: 86.7648 cm^3
• Polarizability: 28.436447 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.639

Product Information

• Purity: 95+%