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

• ChemBase ID: 240078
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: c1(c(n(nc1C)CCCCC)C)/C=N/O
• Canonical SMILES: CCCCCn1nc(c(c1C)/C=N/O)C
• InChI: InChI=1S/C11H19N3O/c1-4-5-6-7-14-10(3)11(8-12-15)9(2)13-14/h8,15H,4-7H2,1-3H3
• InChIKey: QNQUEKCOUCXCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01912782
• PubChem SID: 164295988
• PubChem CID: 6861694

CALCULATED PROPERTIES

• Acid pKa: 9.802245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.22105
• LogD (pH = 7.4): 2.2207553
• Log P: 2.2224872
• Molar Refractivity: 73.5829 cm^3
• Polarizability: 23.039843 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%