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

• ChemBase ID: 115456
• Molecular Formular: C8H13N3O3
• Molecular Mass: 199.20712
• Monoisotopic Mass: 199.09569129
• SMILES: c1(c(n(nc1)CCO)N)C(=O)OCC
• Canonical SMILES: OCCn1ncc(c1N)C(=O)OCC
• InChI: InChI=1S/C8H13N3O3/c1-2-14-8(13)6-5-10-11(3-4-12)7(6)9/h5,12H,2-4,9H2,1H3
• InChIKey: PTHDVPPLPCACPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02676875
• PubChem SID: 162100079
• PubChem CID: 429881

CALCULATED PROPERTIES

• Acid pKa: 15.381668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.018580155
• LogD (pH = 7.4): -0.018349117
• Log P: -0.018346164
• Molar Refractivity: 61.9813 cm^3
• Polarizability: 18.874659 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.799
• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%; 95+%