4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl chloride

• ChemBase ID: 95953
• Molecular Formular: C11H6ClF3N2O
• Molecular Mass: 274.6263496
• Monoisotopic Mass: 274.01207516
• SMILES: n1c(C(F)(F)F)ccn1c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)n1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H6ClF3N2O/c12-10(18)7-1-3-8(4-2-7)17-6-5-9(16-17)11(13,14)15/h1-6H
• InChIKey: QLSUAELOZKXNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl chloride
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl chloride
• Synonyms: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoyl chloride

Database IDs

• MDL Number: MFCD03086205
• PubChem SID: 162082602
• PubChem CID: 2780700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5136752
• LogD (pH = 7.4): 3.5136757
• Log P: 3.5136757
• Molar Refractivity: 61.1361 cm^3
• Polarizability: 22.401371 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true