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

• ChemBase ID: 240081
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(nc(c(c1C)/C=N/O)C)c1ccccc1
• Canonical SMILES: O/N=C/c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-9-12(8-13-16)10(2)15(14-9)11-6-4-3-5-7-11/h3-8,16H,1-2H3
• InChIKey: RCSJQQFWHWWMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01164028
• PubChem SID: 164295991
• PubChem CID: 5344280

CALCULATED PROPERTIES

• Acid pKa: 9.811401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.111266
• LogD (pH = 7.4): 2.1102931
• Log P: 2.111978
• Molar Refractivity: 64.5666 cm^3
• Polarizability: 24.18274 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%