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

• ChemBase ID: 41470
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)C
• InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)11-8-15-16(12(11)14)10-6-4-9(2)5-7-10/h4-8H,3,14H2,1-2H3
• InChIKey: HYLAFESEWXPMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150011-11-3; 15001-11-3
• MDL Number: MFCD00973936
• PubChem SID: 162046233
• PubChem CID: 703785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8430295
• LogD (pH = 7.4): 2.8431344
• Log P: 2.8431356
• Molar Refractivity: 70.1885 cm^3
• Polarizability: 26.570114 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C
• Hydrophobicity(logP): 3.412

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%