5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 155740
• Molecular Formular: C17H12ClF3N2O
• Molecular Mass: 352.7381896
• Monoisotopic Mass: 352.05902535
• SMILES: COc1ccc(cc1)n1c(cc(n1)C(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
• InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
• Synonyms: 5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethyl pyrazole; SC-560

Database IDs

• CAS Number: 188817-13-2
• MDL Number: MFCD02179214
• PubChem SID: 24278696; 162249878
• PubChem CID: 4306515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3363624
• LogD (pH = 7.4): 5.336363
• Log P: 5.336363
• Molar Refractivity: 86.3031 cm^3
• Polarizability: 33.694626 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... PTGS1(5742), PTGS2(5743)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H12ON2ClF3

DETAILS

Sigma Aldrich - S2064

Biochem/physiol Actions
Selective cyclooxygenase-1 (COX-1) inhibitor, exhibiting 700-fold selectivity for COX-1 over COX-2.