N-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

• ChemBase ID: 82176
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1(c2ccccc2)c(c(/C=N/O)c(n1)C)Cl
• Canonical SMILES: O/N=C/c1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H10ClN3O/c1-8-10(7-13-16)11(12)15(14-8)9-5-3-2-4-6-9/h2-7,16H,1H3
• InChIKey: FXCSSKUVKXTGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
• Synonyms: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde oxime

Database IDs

• MDL Number: MFCD00226225
• PubChem SID: 162069295
• PubChem CID: 6483733

CALCULATED PROPERTIES

• Acid pKa: 8.112548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2303343
• LogD (pH = 7.4): 2.1548665
• Log P: 2.231472
• Molar Refractivity: 64.2228 cm^3
• Polarizability: 24.336704 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true