ethyl 2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 28565
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(c(cc(n1)C)N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C8H13N3O2/c1-3-13-8(12)5-11-7(9)4-6(2)10-11/h4H,3,5,9H2,1-2H3
• InChIKey: GTQNYOZGFCLNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate
• Synonyms: Ethyl (5-amino-3-methyl-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD06740572
• PubChem SID: 160991872
• PubChem CID: 7176034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24876332
• LogD (pH = 7.4): -0.22676143
• Log P: -0.22647358
• Molar Refractivity: 59.1089 cm^3
• Polarizability: 18.21386 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false