ethyl 1-(5-aminopyridin-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 40532
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1(nc(c(c1C)C(=O)OCC)C)c1ncc(N)cc1
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccc(cn1)N
• InChI: InChI=1S/C13H16N4O2/c1-4-19-13(18)12-8(2)16-17(9(12)3)11-6-5-10(14)7-15-11/h5-7H,4,14H2,1-3H3
• InChIKey: SQRUUIIZZJFBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-aminopyridin-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-aminopyridin-2-yl)-3,5-dimethylpyrazole-4-carboxylate
• Synonyms: Ethyl 1-(5-amino-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD02571875
• PubChem SID: 162045295
• PubChem CID: 1491274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2979541
• LogD (pH = 7.4): 1.2981375
• Log P: 1.2981399
• Molar Refractivity: 73.7918 cm^3
• Polarizability: 26.792955 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 140 °C; 137-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%