(E)-N-{1-[4-(1H-pyrazol-1-yl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 254023
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(nccc1)c1ccc(/C(=N/O)/C)cc1
• Canonical SMILES: O/N=C(/c1ccc(cc1)n1cccn1)\C
• InChI: InChI=1S/C11H11N3O/c1-9(13-15)10-3-5-11(6-4-10)14-8-2-7-12-14/h2-8,15H,1H3/b13-9+
• InChIKey: ISBXZCCXVXTLMO-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[4-(1H-pyrazol-1-yl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[4-(pyrazol-1-yl)phenyl]ethylidene}hydroxylamine
• Synonyms: 1-[4-(1H-pyrazol-1-yl)phenyl]ethanone oxime

Database IDs

• MDL Number: MFCD09403773
• PubChem SID: 164309933
• PubChem CID: 42940865

CALCULATED PROPERTIES

• Acid pKa: 9.266692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6254717
• LogD (pH = 7.4): 1.620309
• Log P: 1.6261916
• Molar Refractivity: 58.6442 cm^3
• Polarizability: 22.494482 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%