1,5-dimethyl-4-nitroso-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 111814
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: Cn1n(c2ccccc2)c(=O)c(N=O)c1C
• Canonical SMILES: O=Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C11H11N3O2/c1-8-10(12-16)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: IEODZSWSXNQPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-nitroso-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-nitroso-2-phenylpyrazol-3-one
• Synonyms: 4-NITROSOPHENAZONE

Database IDs

• CAS Number: 885-11-0
• PubChem SID: 162096878
• PubChem CID: 13443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9195313
• LogD (pH = 7.4): 0.9195313
• Log P: 0.9195313
• Molar Refractivity: 59.9625 cm^3
• Polarizability: 21.961521 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221146

MP Biomedicals Rare Chemical collection