N-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

• ChemBase ID: 285863
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(nc(c(c1C)/C=N/O)C)Cc1ccccc1
• Canonical SMILES: O/N=C/c1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O/c1-10-13(8-14-17)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3
• InChIKey: PGJINSLINBVDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
• Synonyms: N-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

Database IDs

• MDL Number: MFCD21602653
• PubChem SID: 180671394
• PubChem CID: 73994773

CALCULATED PROPERTIES

• Acid pKa: 9.77158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.177271
• LogD (pH = 7.4): 2.1766396
• Log P: 2.1784925
• Molar Refractivity: 79.7209 cm^3
• Polarizability: 25.263977 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%