1,5-dimethyl-2-phenyl-4-[(propan-2-yl)amino]-2,3-dihydro-1H-pyrazol-3-one hydrochloride

• ChemBase ID: 131690
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: Cc1c(c(=O)n(n1C)c1ccccc1)NC(C)C.Cl
• Canonical SMILES: CC(Nc1c(C)n(n(c1=O)c1ccccc1)C)C.Cl
• InChI: InChI=1S/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H
• InChIKey: WJPVTNJDDFIBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-[(propan-2-yl)amino]-2,3-dihydro-1H-pyrazol-3-one hydrochloride
• IUPAC Traditional name: ramifenazone hydrochloride
• Synonyms: Isopyrin hydrochloride; Isopyrine Hydrochloride; Ramifenazone Hydrochloride Salt; 1,2-Dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-3H-pyrazol-3-one Hydrochloride; 4-(Isopropylamino)antipyrine Hydrochloride; 1-Phenyl-2,3-dimethyl-4-isopropylaminopyrazolone Hydrochloride; 4-(Isopropylamino)phenazone Hydrochloride; 4-Isopropylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one Hydrochloride; 4-Monoisopropylamino-1-phenyl-2,3-dimethyl-5-pyrazolone Hydrochloride; Isopirina Hydrochloride; Isopropylaminophenazone Hydrochloride; Isopyrin Hydrochloride; 异比林 盐酸盐

Database IDs

• CAS Number: 18342-39-7
• EC Number: 242-222-2
• MDL Number: MFCD00058166
• PubChem SID: 162225967
• PubChem CID: 83592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5408959
• LogD (pH = 7.4): 1.5409296
• Log P: 1.5409299
• Molar Refractivity: 73.9837 cm^3
• Polarizability: 27.55366 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 194-196°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Toronto Research Chemicals - R110500

Analgesic, antipyretic, anti-inflammatory.

REFERENCES

• Tubaro, E., et al.: Arzneim.-Forsch., 20, 1024 (1970)