ethyl 5-amino-1-(4-ethoxyphenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 239865
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(c(cnn1c1ccc(cc1)OCC)C(=O)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)n1ncc(c1N)C(=O)OCC
• InChI: InChI=1S/C14H17N3O3/c1-3-19-11-7-5-10(6-8-11)17-13(15)12(9-16-17)14(18)20-4-2/h5-9H,3-4,15H2,1-2H3
• InChIKey: PEOYXLBODVTBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4-ethoxyphenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4-ethoxyphenyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4-ethoxyphenyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD07388501
• PubChem SID: 164295775
• PubChem CID: 46741273

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5287447
• LogD (pH = 7.4): 2.5288496
• Log P: 2.528851
• Molar Refractivity: 76.3591 cm^3
• Polarizability: 29.171694 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.385

Product Information

• Purity: 95%