N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)octadec-9-enamide

• ChemBase ID: 149906
• Molecular Formular: C27H41N3O2
• Molecular Mass: 439.63334
• Monoisotopic Mass: 439.31987757
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccccc1
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C27H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(31)28-25-23-27(32)30(29-25)24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,28,29,31)
• InChIKey: KIZIRRWZTGNUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)octadec-9-enamide
• IUPAC Traditional name: N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)octadec-9-enamide
• Synonyms: N-(4,5-Dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)-9-octadecenamide; N-(4,5-二氢-5-氧代-1-苯基-1H-吡唑-3-基)-9-十八碳烯酰胺

Database IDs

• CAS Number: 74677-80-8
• MDL Number: MFCD07798661
• PubChem SID: 162244068; 24865005
• PubChem CID: 6050949

CALCULATED PROPERTIES

• Acid pKa: 10.945471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3858833
• LogD (pH = 7.4): 7.3857613
• Log P: 7.385885
• Molar Refractivity: 132.088 cm^3
• Polarizability: 51.166225 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-156 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 75%
• Grade: technical grade
• Empirical Formula (Hill Notation): C27H41N3O2

DETAILS

Sigma Aldrich - 401315

Packaging
5 g in glass bottle