ethyl (2Z)-2-[1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate

• ChemBase ID: 250383
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: c1(c(n(nc1C)c1cc(Cl)ccc1)C)/C(=N/O)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/c1c(C)nn(c1C)c1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-4-22-15(20)14(18-21)13-9(2)17-19(10(13)3)12-7-5-6-11(16)8-12/h5-8,21H,4H2,1-3H3/b18-14-
• InChIKey: YQHWSMFMFXMOAC-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-[1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate
• IUPAC Traditional name: ethyl (2Z)-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(N-hydroxyimino)acetate
• Synonyms: ethyl (2Z)-[1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl](hydroxyimino)acetate

Database IDs

• MDL Number: MFCD07346308
• PubChem SID: 164306293
• PubChem CID: 9698943

CALCULATED PROPERTIES

• Acid pKa: 5.112108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6888034
• LogD (pH = 7.4): 1.2063388
• Log P: 3.2567973
• Molar Refractivity: 84.5028 cm^3
• Polarizability: 32.369648 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.815

Product Information

• Purity: 95%