ethyl 5-amino-1-[2-(methanesulfonyloxy)ethyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 272457
• Molecular Formular: C9H15N3O5S
• Molecular Mass: 277.2975
• Monoisotopic Mass: 277.0732416
• SMILES: c1(c(n(nc1)CCOS(=O)(=O)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)CCOS(=O)(=O)C
• InChI: InChI=1S/C9H15N3O5S/c1-3-16-9(13)7-6-11-12(8(7)10)4-5-17-18(2,14)15/h6H,3-5,10H2,1-2H3
• InChIKey: KVFYIXVOVHSFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[2-(methanesulfonyloxy)ethyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[2-(methanesulfonyloxy)ethyl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-[2-(methanesulfonyloxy)ethyl]-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD18380693
• PubChem SID: 164328367
• PubChem CID: 15077739

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08241553
• LogD (pH = 7.4): -0.08218488
• Log P: -0.082181945
• Molar Refractivity: 74.7338 cm^3
• Polarizability: 25.15758 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%