(E)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 254129
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(c(n(nc1)c1ccccc1)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1cnn(c1C)c1ccccc1)\C
• InChI: InChI=1S/C12H13N3O/c1-9(14-16)12-8-13-15(10(12)2)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b14-9+
• InChIKey: IWAIVJFFDTYYFK-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethylidene]hydroxylamine
• Synonyms: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanone oxime

Database IDs

• MDL Number: MFCD09802068
• PubChem SID: 164310039
• PubChem CID: 42937039

CALCULATED PROPERTIES

• Acid pKa: 10.141096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8255736
• LogD (pH = 7.4): 1.8249655
• Log P: 1.825753
• Molar Refractivity: 63.7939 cm^3
• Polarizability: 24.262989 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%