ethyl 5-amino-1-(5-chloropyridin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 61878
• Molecular Formular: C11H11ClN4O2
• Molecular Mass: 266.68364
• Monoisotopic Mass: 266.05705329
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1ncc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cn1)Cl
• InChI: InChI=1S/C11H11ClN4O2/c1-2-18-11(17)8-6-15-16(10(8)13)9-4-3-7(12)5-14-9/h3-6H,2,13H2,1H3
• InChIKey: RJRFWQPKYSBYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(5-chloropyridin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(5-chloropyridin-2-yl)pyrazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-(5-chloro-2-pyridinyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD02947352
• PubChem SID: 162027617
• PubChem CID: 19839370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3104742
• LogD (pH = 7.4): 2.3105433
• Log P: 2.310544
• Molar Refractivity: 68.1087 cm^3
• Polarizability: 25.213322 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%