ethyl 5-amino-1-(2-ethoxy-2-oxoethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 271285
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: c1(c(n(nc1)CC(=O)OCC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncc(c1N)C(=O)OCC
• InChI: InChI=1S/C10H15N3O4/c1-3-16-8(14)6-13-9(11)7(5-12-13)10(15)17-4-2/h5H,3-4,6,11H2,1-2H3
• InChIKey: CQAOPKGWBKJRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(2-ethoxy-2-oxoethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(2-ethoxy-2-oxoethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD18089386
• PubChem SID: 164327195
• PubChem CID: 13726850

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65224296
• LogD (pH = 7.4): 0.65243864
• Log P: 0.65244114
• Molar Refractivity: 71.2913 cm^3
• Polarizability: 22.805618 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.83

Product Information

• Purity: 95%